Molecule

ID:13604

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₅
Molecular Mass
229.281
Exact Mass
229.13274551
Charge
0
InChI
InChI=1S/C12H15N5/c1-8-7-10(9-5-3-2-4-6-9)17-12(14-8)15-11(13)16-17/h2-6,8,10H,7H2,1H3,(H3,13,14,15,16)
InChIKey
NKPJJUGJQHSCAB-UHFFFAOYSA-N
Canonic Smiles
CC1CC(c2ccccc2)n2c(N1)nc(n2)N
Isomeric Smiles
n12c(NC(CC1c1ccccc1)C)nc(n2)N
Calculated Properties
JChem
Acid pKa
15.666276
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.8068305
LogD (pH = 7.4)
1.8106751
Log P
1.8107245
Molar Refractivity
80.047
Polarizability
24.668915
Polar Surface Area
68.76
Rotatable Bonds
1
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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