SID17389231

ID: ALA1595985

Cas Number: 592-51-8

PubChem CID: 11604

Product Number: P160479, Order Now?

Max Phase: Preclinical

Molecular Formula: C5H7N

Molecular Weight: 81.12

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCCC#N

Standard InChI:  InChI=1S/C5H7N/c1-2-3-4-5-6/h2H,1,3-4H2

Standard InChI Key:  CFEYBLWMNFZOPB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.0026   -0.0006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4315   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171   -0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460   -0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750   -0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  3  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1595985

   4-Pentenenitrile

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: 81.12

Molecular Weight (Monoisotopic): 81.0578

AlogP: 1.48

#Rotatable Bonds: 2

Polar Surface Area: 23.79

Molecular Species: ┄

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.12

CX LogD: 1.12

Aromatic Rings: ┄

Heavy Atoms: 6

QED Weighted: 0.36

Np Likeness Score: 0.30

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays