SID17389779

ID: ALA1600998

Cas Number: 156-10-5

PubChem CID: 9074

Product Number: N159284, Order Now?

Max Phase: Preclinical

Molecular Formula: C12H10N2O

Molecular Weight: 198.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=Nc1ccc(Nc2ccccc2)cc1

Standard InChI:  InChI=1S/C12H10N2O/c15-14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H

Standard InChI Key:  OIJHFHYPXWSVPF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.7761   -3.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906   -0.2729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906   -3.5729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906   -1.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906   -2.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2051    0.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2051   -1.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7761   -1.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2051   -2.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7761   -2.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2051    0.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196   -0.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196    1.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340    0.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340    0.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0
  2  4  1  0
  2  6  1  0
  3  5  1  0
  4  7  2  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
  6 11  2  0
  6 12  1  0
  7  9  1  0
  8 10  2  0
 11 13  1  0
 12 14  2  0
 13 15  2  0
 14 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1600998

   4-Nitrosodiphenylamine

Molecule Features

Natural Product: Yes

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: 198.22

Molecular Weight (Monoisotopic): 198.0793

AlogP: 3.83

#Rotatable Bonds: 3

Polar Surface Area: 41.46

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.77

CX LogP: 3.49

CX LogD: 3.49

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.76

Np Likeness Score: -0.90

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

4. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays