Molecule

ID:92018

General Information

Structure

Molecular Formula

C₈H₉NO₂

Molecular Mass

151.16256

Exact Mass

151.06332853

Charge

0

InChI

InChI=1S/C8H9NO2/c1-5-3-7(9-11)4-6(2)8(5)10/h3-4,10H,1-2H3

InChIKey

JLGGFXVVFUIJBA-UHFFFAOYSA-N

Canonic Smiles

O=Nc1cc(C)c(c(c1)C)O

Isomeric Smiles

Oc1c(cc(cc1C)N=O)C

Calculated Properties

JChem

Acid pKa

9.103069

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

2.7740626

LogD (pH = 7.4)

2.7657616

Log P

2.7742314

Molar Refractivity

43.6947

Polarizability

15.479795

Polar Surface Area

49.66

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