Molecule

ID:76595

General Information
Structure
Molecular Formula
C₉H₉N₅O
Molecular Mass
203.20066
Exact Mass
203.08070993
Charge
0
InChI
InChI=1S/C9H9N5O/c10-8-7(9(11)15)12-14(13-8)6-4-2-1-3-5-6/h1-5H,(H2,10,13)(H2,11,15)
InChIKey
LLMDNAOXHXCIOB-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1nn(nc1N)c1ccccc1
Isomeric Smiles
n1(c2ccccc2)nc(c(n1)C(=O)N)N
Calculated Properties
JChem
Acid pKa
10.507509
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.8185952
LogD (pH = 7.4)
0.8182855
Log P
0.8186
Molar Refractivity
67.3879
Polarizability
20.507296
Polar Surface Area
99.82
Rotatable Bonds
2
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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