Molecule

ID:87145

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄O₂
Molecular Mass
178.22766
Exact Mass
178.09937969
Charge
0
InChI
InChI=1S/C11H14O2/c1-7-4-8(2)10(6-11(12)13)9(3)5-7/h4-5H,6H2,1-3H3,(H,12,13)
InChIKey
CQWMQAKKAHTCSC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c(C)cc(cc1C)C
Isomeric Smiles
O=C(Cc1c(cc(cc1C)C)C)O
Calculated Properties
JChem
Acid pKa
4.9121437
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.4641101
LogD (pH = 7.4)
0.69976217
Log P
3.1512582
Molar Refractivity
52.4892
Polarizability
19.809288
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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