Molecule

ID:127433

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈O₅
Molecular Mass
314.33252
Exact Mass
314.11542368
Charge
0
InChI
InChI=1S/C18H18O5/c1-21-13-7-4-12(5-8-13)6-9-15(19)18-16(20)10-14(22-2)11-17(18)23-3/h4-11,20H,1-3H3
InChIKey
CGIBCVBDFUTMPT-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)/C=C/C(=O)c1c(O)cc(cc1OC)OC
Isomeric Smiles
O=C(c1c(O)cc(OC)cc1OC)/C=C/c1ccc(OC)cc1
Calculated Properties
JChem
Acid pKa
7.18968
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.755032
LogD (pH = 7.4)
3.3504746
Log P
3.7637463
Molar Refractivity
88.2475
Polarizability
33.49276
Polar Surface Area
64.99
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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