Molecule

ID:41605

General Information
Structure
MolImage
Molecular Formula
C₉H₇N₃O
Molecular Mass
173.17138
Exact Mass
173.05891186
Charge
0
InChI
InChI=1S/C9H7N3O/c13-7-8-6-12(11-10-8)9-4-2-1-3-5-9/h1-7H
InChIKey
AQBWYVZHTYJMES-UHFFFAOYSA-N
Canonic Smiles
O=Cc1nnn(c1)c1ccccc1
Isomeric Smiles
n1n(cc(n1)C=O)c1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.0652337
LogD (pH = 7.4)
2.065234
Log P
2.065234
Molar Refractivity
48.9755
Polarizability
18.428585
Polar Surface Area
47.78
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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