SID26666020

ID: ALA1430005

PubChem CID: 16682476

Max Phase: Preclinical

Molecular Formula: C10H11NO2

Molecular Weight: 159.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[n+]1cccc2cccc([O-])c21.O

Standard InChI:  InChI=1S/C10H9NO.H2O/c1-11-7-3-5-8-4-2-6-9(12)10(8)11;/h2-7H,1H3;1H2

Standard InChI Key:  ZCZCEBNADVJABP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6682    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0
  3  4  1  0
  3 10  2  0
  3 13  1  0
  4  5  1  0
  4  6  2  0
  5  7  2  0
  5  8  1  0
  6  9  1  0
  7 11  1  0
  8 12  2  0
  9 11  2  0
 10 12  1  0
M  CHG  2   2  -1   3   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: 159.19

Molecular Weight (Monoisotopic): 159.0684

AlogP: 0.74

#Rotatable Bonds: ┄

Polar Surface Area: 26.94

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.22

CX Basic pKa: ┄

CX LogP: -2.47

CX LogD: -2.87

Aromatic Rings: 2

Heavy Atoms: 12

QED Weighted: 0.52

Np Likeness Score: 0.00

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays