Molecule

ID:79453

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆O₂
Molecular Mass
192.25424
Exact Mass
192.11502975
Charge
0
InChI
InChI=1S/C12H16O2/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h6-9H,2-5H2,1H3,(H,13,14)
InChIKey
CWYNKKGQJYAHQG-UHFFFAOYSA-N
Canonic Smiles
CCCCCc1ccc(cc1)C(=O)O
Isomeric Smiles
O=C(c1ccc(cc1)CCCCC)O
Calculated Properties
JChem
Acid pKa
4.2440133
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6454022
LogD (pH = 7.4)
0.919493
Log P
3.9225247
Molar Refractivity
56.7594
Polarizability
21.779303
Polar Surface Area
37.3
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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