Molecule

ID:31386

General Information
Structure
Molecular Formula
C₁₂H₁₄O₃
Molecular Mass
206.23776
Exact Mass
206.09429431
Charge
0
InChI
InChI=1S/C12H14O3/c1-8-6-10-7-9(3-5-12(13)14)2-4-11(10)15-8/h2,4,7-8H,3,5-6H2,1H3,(H,13,14)
InChIKey
BLRNUELPADPXNI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1ccc2c(c1)CC(O2)C
Isomeric Smiles
O1c2c(CC1C)cc(cc2)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.334303
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1618474
LogD (pH = 7.4)
-0.5834003
Log P
2.354355
Molar Refractivity
56.1582
Polarizability
21.762184
Polar Surface Area
46.53
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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