Molecule

ID:876

General Information
Structure
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Molecular Formula
C₂₃H₁₆O₁₁
Molecular Mass
468.36654
Exact Mass
468.06926133
Charge
0
InChI
InChI=1S/C23H16O11/c24-11(9-31-12-4-5-16-13(6-12)14(25)7-19(33-16)22(27)28)10-32-17-2-1-3-18-21(17)15(26)8-20(34-18)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)
InChIKey
FSINDHDHRQZTPH-UHFFFAOYSA-N
Canonic Smiles
OC(COc1cccc2c1c(=O)cc(o2)C(=O)O)COc1ccc2c(c1)c(=O)cc(o2)C(=O)O
Isomeric Smiles
O(CC(O)COc1cc2c(oc(cc2=O)C(=O)O)cc1)c1c2c(oc(cc2=O)C(=O)O)ccc1
Calculated Properties
JChem
Acid pKa
1.7642059
H Acceptors
11
H Donor
3
LogD (pH = 5.5)
-4.92321
LogD (pH = 7.4)
-5.5695944
Log P
1.4770117
Molar Refractivity
114.1067
Polarizability
42.951942
Polar Surface Area
165.89
Rotatable Bonds
8
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
1.94
LOG S
-4.2
Solubility (Water)
2.98e-02 g/l
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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