Molecule

ID:67682

General Information

Structure

Molecular Formula

C₇H₆FNO₃

Molecular Mass

171.1258432

Exact Mass

171.03317128

Charge

0

InChI

InChI=1S/C7H6FNO3/c8-7-5(4-10)2-1-3-6(7)9(11)12/h1-3,10H,4H2

InChIKey

OWEPNYHVJVFJRO-UHFFFAOYSA-N

Canonic Smiles

OCc1cccc(c1F)[N+](=O)[O-]

Isomeric Smiles

C(O)c1c(c(ccc1)[N+](=O)[O-])F

Calculated Properties

JChem

Acid pKa

14.142775

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

1.2885822

LogD (pH = 7.4)

1.2885821

Log P

1.2885822

Molar Refractivity

39.4108

Polarizability

14.494515

Polar Surface Area

63.37

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