Molecule

ID:63555

General Information

Structure

MolImage

Molecular Formula

C₇H₅BrN₂

Molecular Mass

197.032

Exact Mass

195.96361017

Charge

0

InChI

InChI=1S/C7H5BrN2/c1-5-2-3-6(8)7(4-9)10-5/h2-3H,1H3

InChIKey

ARSYSTQQVJUEBW-UHFFFAOYSA-N

Canonic Smiles

N#Cc1nc(C)ccc1Br

Isomeric Smiles

c1cc(Br)c(C#N)nc1C

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

1.8976402

LogD (pH = 7.4)

1.8976426

Log P

1.8976427

Molar Refractivity

41.465

Polarizability

15.901751

Polar Surface Area

36.68

Rotatable Bonds

0

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