Molecule

ID:87514

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₅
Molecular Mass
227.26512
Exact Mass
227.11709544
Charge
0
InChI
InChI=1S/C12H13N5/c1-6-4-8-9(15-7(2)5-14-8)10-11(6)17(3)12(13)16-10/h4-5H,1-3H3,(H2,13,16)
InChIKey
LAZSIJHHPMHKQI-UHFFFAOYSA-N
Canonic Smiles
Cc1cnc2c(n1)c1nc(n(c1c(c2)C)C)N
Isomeric Smiles
n1c2c(nc(c1)C)c1c(c(c2)C)n(c(n1)N)C
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.1591518
LogD (pH = 7.4)
1.3068432
Log P
1.3091283
Molar Refractivity
65.064
Polarizability
26.839048
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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