Molecule
ID:37043
General Information
Molecular Formula
C₉H₈N₄O
Molecular Mass
188.18602
Exact Mass
188.0698109
Charge
0
InChI
InChI=1S/C9H8N4O/c1-7(14)8-3-2-4-9(5-8)13-6-10-11-12-13/h2-6H,1H3
InChIKey
AWLGWHRYGSCBPO-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1cccc(c1)n1cnnn1
Isomeric Smiles
n1(cnnn1)c1cccc(c1)C(=O)C
Calculated Properties
JChem
Acid pKa
16.02858
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.5683176
LogD (pH = 7.4)
0.56831765
Log P
0.56831765
Molar Refractivity
53.3957
Polarizability
19.400185
Polar Surface Area
60.67
Rotatable Bonds
2
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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