Molecule

ID:35338

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈O₃
Molecular Mass
246.30162
Exact Mass
246.12559444
Charge
0
InChI
InChI=1S/C15H18O3/c1-10(2)18-15-5-3-11(4-6-15)12-7-13(16)9-14(17)8-12/h3-6,10,12H,7-9H2,1-2H3
InChIKey
KRSIOMKVWPQPSX-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1ccc(cc1)C1CC(=O)CC(=O)C1)C
Isomeric Smiles
C1(c2ccc(OC(C)C)cc2)CC(=O)CC(=O)C1
Calculated Properties
JChem
Acid pKa
8.784393
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.8572202
LogD (pH = 7.4)
2.8398952
Log P
2.8574457
Molar Refractivity
69.2148
Polarizability
26.99093
Polar Surface Area
43.37
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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