Molecule

ID:69484

General Information
Structure
Molecular Formula
C₁₁H₁₄O₂
Molecular Mass
178.22766
Exact Mass
178.09937969
Charge
0
InChI
InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)
InChIKey
KDVYCTOWXSLNNI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)C(C)(C)C
Isomeric Smiles
C(=O)(c1ccc(cc1)C(C)(C)C)O
Calculated Properties
JChem
Acid pKa
4.21991
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8760245
LogD (pH = 7.4)
0.15607427
Log P
3.175885
Molar Refractivity
51.9801
Polarizability
19.935345
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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