Molecule

ID:65877

General Information

Structure

Molecular Formula

C₈H₅NO₂

Molecular Mass

147.1308

Exact Mass

147.03202841

Charge

0

InChI

InChI=1S/C8H5NO2/c10-5-7-3-6-1-2-9-4-8(6)11-7/h1-5H

InChIKey

KKUIVASBGOEYGD-UHFFFAOYSA-N

Canonic Smiles

O=Cc1cc2c(o1)cncc2

Isomeric Smiles

c1ncc2c(c1)cc(o2)C=O

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

0.5385437

LogD (pH = 7.4)

0.54708993

Log P

0.54720026

Molar Refractivity

39.2037

Polarizability

15.71318

Polar Surface Area

43.1

Rotatable Bonds

1

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