Molecule

ID:113247

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₅
Molecular Mass
191.23302
Exact Mass
191.11709544
Charge
0
InChI
InChI=1S/C9H13N5/c1-6(2)3-10-8-7-9(12-4-11-7)14-5-13-8/h4-6H,3H2,1-2H3,(H2,10,11,12,13,14)
InChIKey
CDEXZTANKWVLKK-UHFFFAOYSA-N
Canonic Smiles
CC(CNc1ncnc2c1nc[nH]2)C
Isomeric Smiles
c12c([nH]cn1)ncnc2NCC(C)C
Calculated Properties
JChem
Acid pKa
9.87164
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.87374145
LogD (pH = 7.4)
1.0093739
Log P
1.0149945
Molar Refractivity
55.8369
Polarizability
20.704304
Polar Surface Area
66.49
Rotatable Bonds
3
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
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References
Bioactivity
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