Molecule

ID:68922

General Information

Structure

MolImage

Molecular Formula

C₈H₇NO

Molecular Mass

133.14728

Exact Mass

133.05276385

Charge

0

InChI

InChI=1S/C8H7NO/c1-6-3-2-4-8(10)7(6)5-9/h2-4,10H,1H3

InChIKey

YQVKRULJRQDXJA-UHFFFAOYSA-N

Canonic Smiles

N#Cc1c(C)cccc1O

Isomeric Smiles

C(#N)c1c(cccc1C)O

Calculated Properties

JChem

Acid pKa

8.230659

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

2.038397

LogD (pH = 7.4)

1.9798311

Log P

2.0391982

Molar Refractivity

38.8017

Polarizability

14.527209

Polar Surface Area

44.02

Rotatable Bonds

0

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