Molecule

ID:31664

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄O₂
Molecular Mass
178.22766
Exact Mass
178.09937969
Charge
0
InChI
InChI=1S/C11H14O2/c1-8-4-6-9(7-5-8)11(2,3)10(12)13/h4-7H,1-3H3,(H,12,13)
InChIKey
SHDBWXXRCCHGQD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1ccc(cc1)C)(C)C
Isomeric Smiles
C(C(=O)O)(c1ccc(cc1)C)(C)C
Calculated Properties
JChem
Acid pKa
4.7196455
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3772023
LogD (pH = 7.4)
0.5996482
Log P
3.223416
Molar Refractivity
51.4823
Polarizability
19.963017
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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