Molecule

ID:73154

General Information
Structure
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Molecular Formula
C₂₁H₂₀O₆
Molecular Mass
368.3799
Exact Mass
368.12598836
Charge
0
InChI
InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,22,24-25H,1-2H3/b7-3+,8-4+,16-13-
InChIKey
ZIUSSTSXXLLKKK-KOBPDPAPSA-N
Canonic Smiles
COc1cc(/C=C/C(=C/C(=O)/C=C/c2ccc(c(c2)OC)O)/O)ccc1O
Isomeric Smiles
c1(c(ccc(c1)/C=C/C(=O)/C=C(/C=C/c1ccc(c(c1)OC)O)\O)O)OC
Calculated Properties
JChem
Acid pKa
8.789717
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
3.7588172
LogD (pH = 7.4)
3.7416093
Log P
3.7590394
Molar Refractivity
106.1263
Polarizability
39.174744
Polar Surface Area
96.22
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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