Molecule

ID:86155

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈O₆
Molecular Mass
294.29982
Exact Mass
294.1103383
Charge
0
InChI
InChI=1S/C15H18O6/c1-19-12-8-10(9-13(20-2)15(12)21-3)4-5-11(16)6-7-14(17)18/h4-5,8-9H,6-7H2,1-3H3,(H,17,18)
InChIKey
IBDNICSGQUPIPM-UHFFFAOYSA-N
Canonic Smiles
COc1cc(/C=C/C(=O)CCC(=O)O)cc(c1OC)OC
Isomeric Smiles
O=C(CCC(=O)/C=C/c1cc(c(c(c1)OC)OC)OC)O
Calculated Properties
JChem
Acid pKa
3.4727492
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.20029664
LogD (pH = 7.4)
-1.5657854
Log P
1.8175608
Molar Refractivity
76.8939
Polarizability
29.409542
Polar Surface Area
82.06
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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