Molecule

ID:84867

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈O₅
Molecular Mass
314.33252
Exact Mass
314.11542368
Charge
0
InChI
InChI=1S/C18H18O5/c1-21-16-10-12(11-17(22-2)18(16)23-3)4-9-15(20)13-5-7-14(19)8-6-13/h4-11,19H,1-3H3
InChIKey
UTPDEDVSUZRNQN-UHFFFAOYSA-N
Canonic Smiles
COc1cc(/C=C/C(=O)c2ccc(cc2)O)cc(c1OC)OC
Isomeric Smiles
O=C(c1ccc(cc1)O)/C=C/c1cc(c(c(c1)OC)OC)OC
Calculated Properties
JChem
Acid pKa
7.87322
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.1119232
LogD (pH = 7.4)
2.9887803
Log P
3.1137462
Molar Refractivity
88.2475
Polarizability
33.491676
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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