Molecule

ID:44211

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈O₅
Molecular Mass
314.33252
Exact Mass
314.11542368
Charge
0
InChI
InChI=1S/C18H18O5/c1-21-16-11-7-13(17(22-2)18(16)23-3)6-10-15(20)12-4-8-14(19)9-5-12/h4-11,19H,1-3H3/b10-6+
InChIKey
IADNGYLQKAGRJN-UXBLZVDNSA-N
Canonic Smiles
COc1c(/C=C/C(=O)c2ccc(cc2)O)ccc(c1OC)OC
Isomeric Smiles
c1(c(c(/C=C/C(=O)c2ccc(cc2)O)ccc1OC)OC)OC
Calculated Properties
JChem
Acid pKa
7.87285
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.1119215
LogD (pH = 7.4)
2.988688
Log P
3.1137462
Molar Refractivity
88.2475
Polarizability
33.493107
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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