Molecule

ID:31997

General Information

Structure

Molecular Formula

C₅H₇BrN₂

Molecular Mass

175.02648

Exact Mass

173.97926023

Charge

0

InChI

InChI=1S/C5H7BrN2/c1-2-8-4-5(6)3-7-8/h3-4H,2H2,1H3

InChIKey

IPMSARLBJARXSC-UHFFFAOYSA-N

Canonic Smiles

CCn1cc(cn1)Br

Isomeric Smiles

n1n(cc(c1)Br)CC

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

1.5266428

LogD (pH = 7.4)

1.5266662

Log P

1.5266664

Molar Refractivity

47.3328

Polarizability

13.660758

Polar Surface Area

17.82

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