Molecule

ID:86263

General Information

Structure

Molecular Formula

C₈H₅NO₂

Molecular Mass

147.1308

Exact Mass

147.03202841

Charge

0

InChI

InChI=1S/C8H5NO2/c9-5-7(6-10)4-8-2-1-3-11-8/h1-4,6H

InChIKey

ZDACVGXCCPUBBA-UHFFFAOYSA-N

Canonic Smiles

O=C/C(=C/c1ccco1)/C#N

Isomeric Smiles

N#C/C(=C\c1ccco1)/C=O

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

0.8495753

LogD (pH = 7.4)

0.8495753

Log P

0.8495753

Molar Refractivity

39.579

Polarizability

14.334288

Polar Surface Area

54.0

Rotatable Bonds

2

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

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References

Bioactivity