Molecule

ID:119511

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆O₃
Molecular Mass
220.26434
Exact Mass
220.10994437
Charge
0
InChI
InChI=1S/C13H16O3/c1-13(2)6-5-10-7-9(8-12(14)15)3-4-11(10)16-13/h3-4,7H,5-6,8H2,1-2H3,(H,14,15)
InChIKey
OICDBQRYNGOYQP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1ccc2c(c1)CCC(O2)(C)C
Isomeric Smiles
O1c2c(cc(CC(=O)O)cc2)CCC1(C)C
Calculated Properties
JChem
Acid pKa
4.352191
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4590712
LogD (pH = 7.4)
-0.28945726
Log P
2.6349318
Molar Refractivity
60.7964
Polarizability
23.599762
Polar Surface Area
46.53
Rotatable Bonds
2
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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