Molecule

ID:89134

General Information
Structure
Molecular Formula
C₇H₆BrN₃
Molecular Mass
212.04664
Exact Mass
210.97450921
Charge
0
InChI
InChI=1S/C7H6BrN3/c1-4-5(8)2-9-7-6(4)10-3-11-7/h2-3H,1H3,(H,9,10,11)
InChIKey
XVEGORLAVIFJMX-UHFFFAOYSA-N
Canonic Smiles
Cc1c(Br)cnc2c1[nH]cn2
Isomeric Smiles
n1c2c(c(c(c1)Br)C)[nH]cn2
Calculated Properties
JChem
Acid pKa
10.752661
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6468235
LogD (pH = 7.4)
1.6488094
Log P
1.6490102
Molar Refractivity
47.0484
Polarizability
17.691746
Polar Surface Area
41.57
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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