SID17389745

ID: ALA1585396

Cas Number: 105-11-3

PubChem CID: 7737

Product Number: B101359, Order Now?

Max Phase: Preclinical

Molecular Formula: C6H6N2O2

Molecular Weight: 138.13

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  ON=C1C=CC(=NO)C=C1

Standard InChI:  InChI=1S/C6H6N2O2/c9-7-5-1-2-6(8-10)4-3-5/h1-4,9-10H/b7-5-,8-6-

Standard InChI Key:  LNHURPJLTHSVMU-SFECMWDFSA-N

Molfile:  

     RDKit          2D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.6359   -2.9196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359    1.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9214   -2.5071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9214    0.7929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9214   -1.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9214   -0.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069   -1.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359   -1.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069   -0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359   -0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  7  1  0
  5  8  1  0
  6  9  1  0
  6 10  1  0
  7  9  2  0
  8 10  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1585396

   p-Benzoquinone dioxime

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: 138.13

Molecular Weight (Monoisotopic): 138.0429

AlogP: 0.77

#Rotatable Bonds: ┄

Polar Surface Area: 65.18

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.35

CX Basic pKa: 0.56

CX LogP: 1.04

CX LogD: 1.00

Aromatic Rings: ┄

Heavy Atoms: 10

QED Weighted: 0.29

Np Likeness Score: 0.14

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays