SID17388916

ID: ALA1608558

Cas Number: 624-83-9

PubChem CID: 12228

Product Number: M611831, Order Now?

Max Phase: Preclinical

Molecular Formula: C2H3NO

Molecular Weight: 57.05

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN=C=O

Standard InChI:  InChI=1S/C2H3NO/c1-3-2-4/h1H3

Standard InChI Key:  HAMGRBXTJNITHG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

  4  3  0  0  0  0  0  0  0  0999 V2000
   -0.0608   -0.5914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5892   -0.5914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7642   -0.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0017    0.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0
  2  3  2  0
  2  4  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1608558

   methyl isocyanate

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: 57.05

Molecular Weight (Monoisotopic): 57.0215

AlogP: -0.05

#Rotatable Bonds: ┄

Polar Surface Area: 29.43

Molecular Species: ┄

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -0.04

CX LogD: -0.04

Aromatic Rings: ┄

Heavy Atoms: 4

QED Weighted: 0.28

Np Likeness Score: -0.11

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays