Molecule

ID:38385

General Information

Structure

MolImage

Molecular Formula

C₇H₇NO₂

Molecular Mass

137.13598

Exact Mass

137.04767847

Charge

0

InChI

InChI=1S/C7H7NO2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2

InChIKey

VLZLOWPYUQHHCG-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)Cc1ccccc1

Isomeric Smiles

[N+](=O)(Cc1ccccc1)[O-]

Calculated Properties

JChem

Acid pKa

6.915795

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

1.7276669

LogD (pH = 7.4)

1.1381415

Log P

1.7440077

Molar Refractivity

37.2002

Polarizability

14.073803

Polar Surface Area

45.82

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