Molecule

ID:117511

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂N₂O₂
Molecular Mass
252.26798
Exact Mass
252.08987763
Charge
0
InChI
InChI=1S/C15H12N2O2/c18-15(19)12-6-7-14-13(8-12)16-10-17(14)9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H,18,19)
InChIKey
RBFKLENWRJKDSC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(c1)ncn2Cc1ccccc1
Isomeric Smiles
n1(cnc2c1ccc(C(=O)O)c2)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
2.3249047
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5823326
LogD (pH = 7.4)
0.24256192
Log P
1.7372257
Molar Refractivity
71.734
Polarizability
28.334501
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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