Molecule

ID:10629

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆O₂
Molecular Mass
192.25424
Exact Mass
192.11502975
Charge
0
InChI
InChI=1S/C12H16O2/c1-9(2)11-6-3-10(4-7-11)5-8-12(13)14/h3-4,6-7,9H,5,8H2,1-2H3,(H,13,14)
InChIKey
CSYAUJIRKNGPRT-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc(cc1)CCC(=O)O)C
Isomeric Smiles
c1c(ccc(c1)CCC(=O)O)C(C)C
Calculated Properties
JChem
Acid pKa
4.932347
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6293795
LogD (pH = 7.4)
0.86756444
Log P
3.300572
Molar Refractivity
56.1574
Polarizability
21.806192
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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