Molecule

ID:66030

General Information

Structure

Molecular Formula

C₇H₄BrN₃O₂

Molecular Mass

242.02956

Exact Mass

240.94868838

Charge

0

InChI

InChI=1S/C7H4BrN3O2/c8-6-4-9-7-5(11(12)13)2-1-3-10(6)7/h1-4H

InChIKey

IXGSGWPFHHPIQZ-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1cccn2c1ncc2Br

Isomeric Smiles

c12c([N+](=O)[O-])cccn1c(cn2)Br

Calculated Properties

JChem

H Acceptors

3

H Donor

0

LogD (pH = 5.5)

1.1682858

LogD (pH = 7.4)

1.1686373

Log P

1.1686417

Molar Refractivity

50.6659

Polarizability

18.287607

Polar Surface Area

63.12

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