Molecule
ID:119714
General Information
Molecular Formula
C₁₈H₁₄O₆
Molecular Mass
326.30016
Exact Mass
326.07903817
Charge
0
InChI
InChI=1S/C18H14O6/c1-22-12-4-2-3-11(7-12)8-16-18(21)14-6-5-13(9-15(14)24-16)23-10-17(19)20/h2-9H,10H2,1H3,(H,19,20)/b16-8-
InChIKey
BMDBRLWGRLRTNU-PXNMLYILSA-N
Canonic Smiles
COc1cccc(c1)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)O
Isomeric Smiles
C\1(=C\c2cc(OC)ccc2)/C(=O)c2c(O1)cc(OCC(=O)O)cc2
Calculated Properties
JChem
Acid pKa
2.850469
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.23180132
LogD (pH = 7.4)
-1.1249582
Log P
2.3649151
Molar Refractivity
86.0573
Polarizability
32.6979
Polar Surface Area
82.06
Rotatable Bonds
5
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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