Molecule

ID:64435

General Information
Structure
Molecular Formula
C₇H₆BrN₃
Molecular Mass
212.04664
Exact Mass
210.97450921
Charge
0
InChI
InChI=1S/C7H6BrN3/c1-5-2-6(8)7-9-4-10-11(7)3-5/h2-4H,1H3
InChIKey
RVTIPKPMNMOVHB-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(Br)c2n(c1)ncn2
Isomeric Smiles
c12n(ncn2)cc(cc1Br)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.446714
LogD (pH = 7.4)
2.4469779
Log P
2.4469812
Molar Refractivity
57.4157
Polarizability
17.067396
Polar Surface Area
30.19
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
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