SID47193416

ID: ALA1794130

Cas Number: 63134-21-4

PubChem CID: 113052

Max Phase: Preclinical

Molecular Formula: C10H10ClNO

Molecular Weight: 159.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Nc1cccc2c(O)cccc12

Standard InChI:  InChI=1S/C10H9NO.ClH/c11-9-5-1-4-8-7(9)3-2-6-10(8)12;/h1-6,12H,11H2;1H

Standard InChI Key:  LEPLYMVBUQERLB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
    4.2648   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0
  2  6  1  0
  3  4  1  0
  3  5  2  0
  3  8  1  0
  4  6  1  0
  4  7  2  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
  9 11  2  0
 10 12  1  0
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: 2.13

#Rotatable Bonds: ┄

Polar Surface Area: 46.25

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.59

CX Basic pKa: 3.83

CX LogP: 1.83

CX LogD: 1.83

Aromatic Rings: 2

Heavy Atoms: 12

QED Weighted: 0.58

Np Likeness Score: 0.37

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays