Molecule

ID:60760

General Information
Structure
Molecular Formula
C₁₃H₁₄O₂
Molecular Mass
202.24906
Exact Mass
202.09937969
Charge
0
InChI
InChI=1S/C13H14O2/c1-9-3-2-4-10(5-9)11-6-12(14)8-13(15)7-11/h2-5,11H,6-8H2,1H3
InChIKey
PNVNVCYTGLOTGK-UHFFFAOYSA-N
Canonic Smiles
O=C1CC(=O)CC(C1)c1cccc(c1)C
Isomeric Smiles
C1(c2cc(ccc2)C)CC(=O)CC(=O)C1
Calculated Properties
JChem
Acid pKa
8.760958
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.7549174
LogD (pH = 7.4)
2.7366521
Log P
2.7551553
Molar Refractivity
58.6254
Polarizability
22.554941
Polar Surface Area
34.14
Rotatable Bonds
1
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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