Molecule

ID:112727

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈O₃
Molecular Mass
246.30162
Exact Mass
246.12559444
Charge
0
InChI
InChI=1S/C15H18O3/c16-13(5-1-7-14-9-3-11-17-14)6-2-8-15-10-4-12-18-15/h3-4,9-12H,1-2,5-8H2
InChIKey
ZBGMIPWQNKUQOU-UHFFFAOYSA-N
Canonic Smiles
O=C(CCCc1ccco1)CCCc1ccco1
Isomeric Smiles
O=C(CCCc1ccco1)CCCc1ccco1
Calculated Properties
JChem
Acid pKa
19.802244
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.3619125
LogD (pH = 7.4)
3.3619125
Log P
3.3619125
Molar Refractivity
69.1324
Polarizability
26.613216
Polar Surface Area
43.35
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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