Molecule

ID:44197

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆O₂
Molecular Mass
204.26494
Exact Mass
204.11502975
Charge
0
InChI
InChI=1S/C13H16O2/c1-10(2)9-12-5-3-11(4-6-12)7-8-13(14)15/h3-8,10H,9H2,1-2H3,(H,14,15)/b8-7+
InChIKey
FFVQPPLMTMUAQD-BQYQJAHWSA-N
Canonic Smiles
CC(Cc1ccc(cc1)/C=C/C(=O)O)C
Isomeric Smiles
C(=O)(/C=C/c1ccc(CC(C)C)cc1)O
Calculated Properties
JChem
Acid pKa
4.519073
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.8028016
LogD (pH = 7.4)
1.0321695
Log P
3.825664
Molar Refractivity
61.8517
Polarizability
23.484295
Polar Surface Area
37.3
Rotatable Bonds
4
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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