Molecule

ID:111535

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₆O₇
Molecular Mass
344.31544
Exact Mass
344.08960285
Charge
0
InChI
InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,11,22-23H,1-4H3/t11?,18-/m0/s1
InChIKey
CUCUKLJLRRAKFN-MCEAHNFKSA-N
Canonic Smiles
CC(=O)C1C(=O)C=C2[C@@](C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O
Isomeric Smiles
CC(=O)C1C(=O)C=C2Oc3c(C(=O)C)c(O)c(C)c(O)c3[C@@]2(C)C1=O
Calculated Properties
JChem
Acid pKa
3.531842
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
0.65345263
LogD (pH = 7.4)
0.07114471
Log P
2.3895414
Molar Refractivity
88.5472
Polarizability
32.931072
Polar Surface Area
117.97
Rotatable Bonds
2
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
References
Bioactivity
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