SID3713263

ID: ALA3214239

Cas Number: 1769-41-1

PubChem CID: 6861488

Max Phase: Preclinical

Molecular Formula: C8H8N2O2

Molecular Weight: 164.16

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(/C=N/O)Nc1ccccc1

Standard InChI:  InChI=1S/C8H8N2O2/c11-8(6-9-12)10-7-4-2-1-3-5-7/h1-6,12H,(H,10,11)/b9-6+

Standard InChI Key:  UFNDNNCDEFJCHU-RMKNXTFCSA-N

Molfile:  

     RDKit          2D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9292   -5.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -5.2578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0
  2  4  1  0
  3  5  1  0
  3  6  1  0
  4  9  2  0
  5  7  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  2  0
 10 12  2  0
 11 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3214239

   2-(Hydroxyimino)-N-phenylacetamide

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: 164.16

Molecular Weight (Monoisotopic): 164.0586

AlogP: 1.09

#Rotatable Bonds: 2

Polar Surface Area: 61.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.04

CX Basic pKa: ┄

CX LogP: 1.31

CX LogD: 1.22

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.39

Np Likeness Score: -1.25

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays