Molecule

ID:28099

General Information
Structure
Molecular Formula
C₁₀H₁₀BrN₃
Molecular Mass
252.1105
Exact Mass
251.00580934
Charge
0
InChI
InChI=1S/C10H10BrN3/c1-6-9(10(12)14-13-6)7-2-4-8(11)5-3-7/h2-5H,1H3,(H3,12,13,14)
InChIKey
XBGQAVPNQRLZOV-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)c1c(N)[nH]nc1C
Isomeric Smiles
c1(c([nH]nc1C)N)c1ccc(cc1)Br
Calculated Properties
JChem
Acid pKa
14.8473015
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.0653338
LogD (pH = 7.4)
2.084888
Log P
2.085143
Molar Refractivity
61.0496
Polarizability
23.676165
Polar Surface Area
54.7
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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