Molecule

ID:105326

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₆O₈
Molecular Mass
360.31484
Exact Mass
360.08451747
Charge
0
InChI
InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)
InChIKey
DOUMFZQKYFQNTF-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O
Isomeric Smiles
OC(=O)C(Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1
Calculated Properties
JChem
Acid pKa
3.1312933
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
0.66241366
LogD (pH = 7.4)
-0.46487963
Log P
3.0041263
Molar Refractivity
90.9501
Polarizability
34.615208
Polar Surface Area
144.52
Rotatable Bonds
7
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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