Molecule

ID:34799

General Information
Structure
Molecular Formula
C₁₂H₁₄O₂
Molecular Mass
190.23836
Exact Mass
190.09937969
Charge
0
InChI
InChI=1S/C12H14O2/c13-11(14)12(8-4-5-9-12)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,13,14)
InChIKey
RHPCYZLXNNRRMB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1(CCCC1)c1ccccc1
Isomeric Smiles
C1(C(=O)O)(c2ccccc2)CCCC1
Calculated Properties
JChem
Acid pKa
4.5519295
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.142094
LogD (pH = 7.4)
0.36887965
Log P
3.135406
Molar Refractivity
53.8409
Polarizability
21.153288
Polar Surface Area
37.3
Rotatable Bonds
2
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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