Molecule

ID:74179

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄O₃
Molecular Mass
206.23776
Exact Mass
206.09429431
Charge
0
InChI
InChI=1S/C12H14O3/c1-8-5-6-11(15-7-12(13)14)10-4-2-3-9(8)10/h5-6H,2-4,7H2,1H3,(H,13,14)
InChIKey
MUNZZYNTGVVABF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccc(c2c1CCC2)C
Isomeric Smiles
O(c1ccc(c2c1CCC2)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.028162
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3322017
LogD (pH = 7.4)
-0.32802972
Log P
2.8146648
Molar Refractivity
56.5282
Polarizability
21.613707
Polar Surface Area
46.53
Rotatable Bonds
3
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
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References
Bioactivity
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