Molecule

ID:50945

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂N₂O₂
Molecular Mass
252.26798
Exact Mass
252.08987763
Charge
0
InChI
InChI=1S/C15H12N2O2/c18-15(19)14-12-8-4-5-9-13(12)17(16-14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,19)
InChIKey
CDRCOZFGMPTGBL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nn(c2c1cccc2)Cc1ccccc1
Isomeric Smiles
c1(nn(c2c1cccc2)Cc1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.116709
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.8326496
LogD (pH = 7.4)
-0.27111205
Log P
3.18789
Molar Refractivity
82.7859
Polarizability
28.343174
Polar Surface Area
55.12
Rotatable Bonds
3
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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