Molecule

ID:133678

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆O₇
Molecular Mass
308.28334
Exact Mass
308.08960285
Charge
0
InChI
InChI=1S/C15H14O6.H2O/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7;/h1-5,13,15-20H,6H2;1H2/t13-,15+;/m0./s1
InChIKey
OFUMQWOJBVNKLR-NQQJLSKUSA-N
Canonic Smiles
Oc1cc2O[C@H](c3ccc(c(c3)O)O)[C@H](Cc2c(c1)O)O.O
Isomeric Smiles
c1cc(c(cc1[C@@H]1[C@H](Cc2c(cc(cc2O1)O)O)O)O)O.O
Calculated Properties
JChem
LogD (pH = 7.4)
1.79
LogD (pH = 5.5)
1.79
Log P
1.80
Rotatable Bonds
1
H Donor
5
H Acceptors
6
Lipinski's Rule of Five
true
Acid pKa
9.04
Polar Surface Area
110.38
Polarizability
28.58
Molar Refractivity
74.00
LOG S
-1.72
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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