Molecule

ID:31469

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈O₄
Molecular Mass
238.27962
Exact Mass
238.12050906
Charge
0
InChI
InChI=1S/C13H18O4/c1-8-7-12(17-3)9(2)6-10(8)11(14)4-5-13(15)16/h6-7,11,14H,4-5H2,1-3H3,(H,15,16)
InChIKey
CVXGRCQCQPJBTG-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(OC)c(cc1C(CCC(=O)O)O)C
Isomeric Smiles
c1(cc(c(cc1C)OC)C)C(CCC(=O)O)O
Calculated Properties
JChem
Acid pKa
4.220293
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.8389931
LogD (pH = 7.4)
-0.8810545
Log P
2.1384919
Molar Refractivity
64.6287
Polarizability
24.887032
Polar Surface Area
66.76
Rotatable Bonds
5
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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