Molecule

ID:16984

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O
Molecular Mass
172.18332
Exact Mass
172.06366289
Charge
0
InChI
InChI=1S/C10H8N2O/c13-8-9-6-11-12(7-9)10-4-2-1-3-5-10/h1-8H
InChIKey
PHVRLPFVPVKYOI-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cnn(c1)c1ccccc1
Isomeric Smiles
n1(ncc(c1)C=O)c1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.7715579
LogD (pH = 7.4)
1.7715665
Log P
1.7715666
Molar Refractivity
51.0037
Polarizability
19.30857
Polar Surface Area
34.89
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
References
Bioactivity
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