Molecule

ID:84866

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈O₅
Molecular Mass
314.33252
Exact Mass
314.11542368
Charge
0
InChI
InChI=1S/C18H18O5/c1-21-13-6-7-14(16(20)11-13)15(19)8-4-12-5-9-17(22-2)18(10-12)23-3/h4-11,20H,1-3H3
InChIKey
SKTAHPCCLORHHM-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)O)C(=O)/C=C/c1ccc(c(c1)OC)OC
Isomeric Smiles
O=C(c1c(cc(cc1)OC)O)/C=C/c1cc(c(cc1)OC)OC
Calculated Properties
JChem
Acid pKa
8.104887
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.762677
LogD (pH = 7.4)
3.6861982
Log P
3.7637463
Molar Refractivity
88.2475
Polarizability
33.491825
Polar Surface Area
64.99
Rotatable Bonds
6
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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