Molecule

ID:114816

General Information
Structure
MolImage
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)7-3-1-2-4-10-7/h1-6H,(H,11,12)
InChIKey
LIFBOSHUEFDJAP-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ncc[nH]1)c1ccccn1
Isomeric Smiles
C(=O)(c1ncc[nH]1)c1ncccc1
Calculated Properties
JChem
Acid pKa
9.703251
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.8448198
LogD (pH = 7.4)
0.8575842
Log P
0.8598516
Molar Refractivity
46.5366
Polarizability
17.911568
Polar Surface Area
58.64
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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