Molecule

ID:87549

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₅
Molecular Mass
227.26512
Exact Mass
227.11709544
Charge
0
InChI
InChI=1S/C12H13N5/c1-6-7(2)15-10-8(14-6)4-5-9-11(10)16-12(13)17(9)3/h4-5H,1-3H3,(H2,13,16)
InChIKey
JFQHIQJNQCWLNR-UHFFFAOYSA-N
Canonic Smiles
Cc1nc2c(nc1C)ccc1c2nc(n1C)N
Isomeric Smiles
Nc1n(c2c(c3nc(c(nc3cc2)C)C)n1)C
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.8504464
LogD (pH = 7.4)
0.92601544
Log P
0.927077
Molar Refractivity
64.6143
Polarizability
26.83908
Polar Surface Area
69.62
Rotatable Bonds
0
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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