Molecule

ID:35890

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₂
Molecular Mass
216.23588
Exact Mass
216.08987763
Charge
0
InChI
InChI=1S/C12H12N2O2/c1-7-3-4-9(8(2)5-7)11-10(12(15)16)6-13-14-11/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChIKey
KGEQBBPEZHGSNN-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)C)c1n[nH]cc1C(=O)O
Isomeric Smiles
c1(c(c2c(cc(cc2)C)C)n[nH]c1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3850424
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.8772822
LogD (pH = 7.4)
-0.41569465
Log P
2.9949312
Molar Refractivity
61.8482
Polarizability
23.943712
Polar Surface Area
65.98
Rotatable Bonds
2
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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