Compounds

Type:
Small molecule

AlogP:
2.93

Polar Surface Area:
40.86

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.68

DETAILS

ALA3577135

Name:
9a-Ethynyl-3-oxo-9,9a-dihydro-3H-fluorene-2-carbon
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Mol. Formula:
C16H9NO

M.W.:
231.25

Type:
Small molecule

AlogP:
2.28

Polar Surface Area:
40.86

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.64

DETAILS

ALA3577134

Name:
10a-Ethynyl-5-methyl-3-oxo-3,9,10,10a-tetrahydroph
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Mol. Formula:
C18H13NO

M.W.:
259.31

Type:
Small molecule

AlogP:
2.98

Polar Surface Area:
40.86

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.67

DETAILS

ALA3577133

Name:
5-Bromo-10a-ethynyl-3-oxo-3,9,10,10a-tetrahydrophe
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Mol. Formula:
C17H10BrNO

M.W.:
324.18

Type:
Small molecule

AlogP:
3.43

Polar Surface Area:
40.86

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA3577132

Name:
5-Chloro-10a-ethynyl-3-oxo-3,9,10,10a-tetrahydroph
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Mol. Formula:
C17H10ClNO

M.W.:
279.73

Type:
Small molecule

AlogP:
3.32

Polar Surface Area:
40.86

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA3577131

Name:
10a-Ethynyl-3-oxo-3,9,10,10a-tetrahydrophenanthren
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Mol. Formula:
C17H11NO

M.W.:
245.28

Type:
Small molecule

AlogP:
2.67

Polar Surface Area:
40.86

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.66

DETAILS

ALA3577130

Name:
4-Ethynyl-4-methyl-1-oxo-1,4-dihydronaphthalene-2-
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Mol. Formula:
C14H9NO

M.W.:
207.23

Type:
Small molecule

AlogP:
2.22

Polar Surface Area:
40.86

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.61

DETAILS

ALA3577129

Name:
3a-Ethynyl-1,1-dimethyl-6-oxo-2,3,3a,6-tetrahydro-
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Mol. Formula:
C14H13NO

M.W.:
211.26

Type:
Small molecule

AlogP:
2.39

Polar Surface Area:
40.86

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.58

DETAILS

ALA3577128

Name:
3a-Ethynyl-6-oxo-2,3,3a,6-tetrahydro-1H-indene-5-c
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Mol. Formula:
C12H9NO

M.W.:
183.21

Type:
Small molecule

AlogP:
1.75

Polar Surface Area:
40.86

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.54

DETAILS

ALA3577127

Name:
3-Ethyl-3-ethynyl-6-oxocyclohexa-1,4-dienecarbonit
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Mol. Formula:
C11H9NO

M.W.:
171.20

Type:
Small molecule

AlogP:
1.60

Polar Surface Area:
40.86

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.56

DETAILS

ALA3577126

Name:
3-Ethynyl-6-oxo-3-vinylcyclohexa-1,4-dienecarbonit
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Mol. Formula:
C11H7NO

M.W.:
169.18

Type:
Small molecule

AlogP:
1.38

Polar Surface Area:
40.86

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.44

DETAILS

ALA3577125

Name:
3,3-Diethynyl-6-oxocyclohexa-1,4-dienecarbonitrile

Mol. Formula:
C11H5NO

M.W.:
167.17