Molecule

ID:89147

General Information
Structure
Molecular Formula
C₇H₉BrN₆
Molecular Mass
257.09056
Exact Mass
256.00720632
Charge
0
InChI
InChI=1S/C7H9BrN6/c1-4-7(8)5(2)14(11-4)3-6-9-12-13-10-6/h3H2,1-2H3,(H,9,10,12,13)
InChIKey
NXOGTMZLOAQULZ-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(c(c1Br)C)Cc1n[nH]nn1
Isomeric Smiles
n1c(c(c(n1Cc1n[nH]nn1)C)Br)C
Calculated Properties
JChem
Acid pKa
7.235995
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2568918
LogD (pH = 7.4)
0.89195144
Log P
1.2652255
Molar Refractivity
68.3998
Polarizability
20.150661
Polar Surface Area
72.28
Rotatable Bonds
2
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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