SID26666021

ID: ALA1576815

PubChem CID: 16682477

Max Phase: Preclinical

Molecular Formula: C10H10BrNO2

Molecular Weight: 238.08

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[n+]1cccc2c(Br)ccc([O-])c21.O

Standard InChI:  InChI=1S/C10H8BrNO.H2O/c1-12-6-2-3-7-8(11)4-5-9(13)10(7)12;/h2-6H,1H3;1H2

Standard InChI Key:  POIXFBIVRMJAAR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6133    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595    1.7769    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6595   -1.5231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694   -0.6981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550   -0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550    0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595   -0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595    0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694    0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740   -0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740    0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839   -0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839    0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694   -1.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0
  3  7  1  0
  4  5  1  0
  4 12  2  0
  4 14  1  0
  5  6  1  0
  5  7  2  0
  6  8  2  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
  9 13  2  0
 10 11  2  0
 12 13  1  0
M  CHG  2   3  -1   4   1
M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 238.08

Molecular Weight (Monoisotopic): 236.9789

AlogP: 1.50

#Rotatable Bonds: ┄

Polar Surface Area: 26.94

Molecular Species: ACID

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.26

CX Basic pKa: ┄

CX LogP: -1.70

CX LogD: -2.82

Aromatic Rings: 2

Heavy Atoms: 13

QED Weighted: 0.64

Np Likeness Score: -0.23

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays