Molecule

ID:43962

General Information

Structure

MolImage

Molecular Formula

C₇H₅NO₂

Molecular Mass

135.1201

Exact Mass

135.03202841

Charge

0

InChI

InChI=1S/C7H5NO2/c8-3-1-7(9)6-2-4-10-5-6/h2,4-5H,1H2

InChIKey

RHKYZLXNMLUVRO-UHFFFAOYSA-N

Canonic Smiles

N#CCC(=O)c1cocc1

Isomeric Smiles

c1(ccoc1)C(=O)CC#N

Calculated Properties

JChem

Acid pKa

12.166087

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

0.6213161

LogD (pH = 7.4)

0.62130874

Log P

0.6213162

Molar Refractivity

34.2976

Polarizability

12.671341

Polar Surface Area

54.0

Rotatable Bonds

2

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

Bioactivity