Molecule

ID:40645

General Information
Structure
MolImage
Molecular Formula
C₉H₇N₃O
Molecular Mass
173.17138
Exact Mass
173.05891186
Charge
0
InChI
InChI=1S/C9H7N3O/c13-5-8-3-1-2-4-9(8)12-7-10-6-11-12/h1-7H
InChIKey
IUOWYKORVDKYFG-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccccc1n1cncn1
Isomeric Smiles
n1(ncnc1)c1c(C=O)cccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.0849506
LogD (pH = 7.4)
1.0850458
Log P
1.085047
Molar Refractivity
50.1778
Polarizability
18.418423
Polar Surface Area
47.78
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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