SID49674239

ID: ALA1442125

Cas Number: 1634-82-8

PubChem CID: 74215

Product Number: H157258, Order Now?

Max Phase: Preclinical

Molecular Formula: C13H10N2O3

Molecular Weight: 242.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccccc1N=Nc1ccc(O)cc1

Standard InChI:  InChI=1S/C13H10N2O3/c16-10-7-5-9(6-8-10)14-15-12-4-2-1-3-11(12)13(17)18/h1-8,16H,(H,17,18)

Standard InChI Key:  DWQOTEPNRWVUDA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -2.1134   -1.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6844   -1.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8879   -0.0548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301   -2.5298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301   -1.7048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3989   -2.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6844   -2.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3989   -1.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7445   -1.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1134   -2.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6844   -3.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1134   -3.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3989   -4.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7445   -0.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4590   -1.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1735   -0.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4590   -0.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1735   -1.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0
  2  8  1  0
  3 16  1  0
  4  5  2  3
  4  7  1  0
  5  9  1  0
  6  7  1  0
  6  8  1  0
  6 10  2  0
  7 11  2  0
  9 14  2  0
  9 15  1  0
 10 12  1  0
 11 13  1  0
 12 13  2  0
 14 17  1  0
 15 18  2  0
 16 17  2  0
 16 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1442125

   4'-Hydroxyazobenzene-2-carboxylic Acid

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: 242.23

Molecular Weight (Monoisotopic): 242.0691

AlogP: 3.51

#Rotatable Bonds: 3

Polar Surface Area: 82.25

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.36

CX Basic pKa: 0.25

CX LogP: 3.73

CX LogD: 0.28

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.81

Np Likeness Score: -0.42

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays