Molecule

ID:30875

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈O₃
Molecular Mass
210.26952
Exact Mass
210.12559444
Charge
0
InChI
InChI=1S/C12H18O3/c13-11(14)7-15-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H,13,14)
InChIKey
RYNSYNZPEBDAAA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COC12CC3CC(C2)CC(C1)C3
Isomeric Smiles
C12(OCC(=O)O)CC3CC(C2)CC(C1)C3
Calculated Properties
JChem
Acid pKa
4.1814985
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.35772845
LogD (pH = 7.4)
-1.3520204
Log P
1.6939392
Molar Refractivity
54.7139
Polarizability
21.877224
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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