Molecule

ID:58496

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈O₄
Molecular Mass
238.27962
Exact Mass
238.12050906
Charge
0
InChI
InChI=1S/C13H18O4/c14-10(15)6-12-2-8-1-9(3-12)5-13(4-8,7-12)11(16)17/h8-9H,1-7H2,(H,14,15)(H,16,17)
InChIKey
YQXJBYAQGPMUEP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC12CC3CC(C1)CC(C2)(C3)C(=O)O
Isomeric Smiles
C1C2CC3(CC1CC(C3)(C2)C(=O)O)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.01725
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.5162401
LogD (pH = 7.4)
-3.9928777
Log P
1.8041503
Molar Refractivity
59.1298
Polarizability
23.588146
Polar Surface Area
74.6
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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