Molecule
ID:114818
General Information
Molecular Formula
C₉H₇N₃O
Molecular Mass
173.17138
Exact Mass
173.05891186
Charge
0
InChI
InChI=1S/C9H7N3O/c13-8(9-11-5-6-12-9)7-1-3-10-4-2-7/h1-6H,(H,11,12)
InChIKey
IGCIZPNADAAYAN-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ncc[nH]1)c1ccncc1
Isomeric Smiles
c1(ncc[nH]1)C(=O)c1ccncc1
Calculated Properties
JChem
Acid pKa
10.0158415
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.45175868
LogD (pH = 7.4)
0.47270185
Log P
0.4740013
Molar Refractivity
46.9086
Polarizability
17.907085
Polar Surface Area
58.64
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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