Molecule

ID:78863

General Information
Structure
MolImage
Molecular Formula
C₉H₇N₃O
Molecular Mass
173.17138
Exact Mass
173.05891186
Charge
0
InChI
InChI=1S/C9H7N3O/c13-7-8-1-3-9(4-2-8)12-6-5-10-11-12/h1-7H
InChIKey
CUKGVKDSSJVBFD-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1)n1ccnn1
Isomeric Smiles
n1(c2ccc(cc2)C=O)ccnn1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.3906862
LogD (pH = 7.4)
1.3906908
Log P
1.3906908
Molar Refractivity
49.3607
Polarizability
18.418428
Polar Surface Area
47.78
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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