Molecule
ID:113246
General Information
Molecular Formula
C₈H₁₁N₅
Molecular Mass
177.20644
Exact Mass
177.10144538
Charge
0
InChI
InChI=1S/C8H11N5/c1-2-3-9-7-6-8(11-4-10-6)13-5-12-7/h4-5H,2-3H2,1H3,(H2,9,10,11,12,13)
InChIKey
CIAUYDNALIJKPK-UHFFFAOYSA-N
Canonic Smiles
CCCNc1ncnc2c1nc[nH]2
Isomeric Smiles
c12c([nH]cn1)ncnc2NCCC
Calculated Properties
JChem
Acid pKa
9.871793
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.5083186
LogD (pH = 7.4)
0.6443862
Log P
0.6500217
Molar Refractivity
51.3653
Polarizability
18.865057
Polar Surface Area
66.49
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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