Molecule

ID:6960

General Information

Structure

Molecular Formula

C₇H₆BrNO₃

Molecular Mass

232.03144

Exact Mass

230.95310506

Charge

0

InChI

InChI=1S/C7H6BrNO3/c1-4-2-5(8)7(10)6(3-4)9(11)12/h2-3,10H,1H3

InChIKey

ABMPSIRCVCUHLO-UHFFFAOYSA-N

Canonic Smiles

Cc1cc(Br)c(c(c1)[N+](=O)[O-])O

Isomeric Smiles

c1c(c(c(cc1C)[N+](=O)[O-])O)Br

Calculated Properties

JChem

Acid pKa

5.5166574

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

2.6031868

LogD (pH = 7.4)

1.2480785

Log P

2.8918388

Molar Refractivity

48.0276

Polarizability

17.633743

Polar Surface Area

66.05

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