Molecule

ID:4186

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₂O₈
Molecular Mass
414.40528
Exact Mass
414.13146766
Charge
0
InChI
InChI=1S/C22H22O8/c1-3-11(23)9-15(25)17-10(8-16(26)30-2)7-13-19(21(17)28)22(29)18-12(20(13)27)5-4-6-14(18)24/h4-7,11,15,23-25,28H,3,8-9H2,1-2H3/t11-,15+/m0/s1
InChIKey
SIHNJMGWRHPFAZ-XHDPSFHLSA-N
Canonic Smiles
CC[C@@H](C[C@H](c1c(CC(=O)OC)cc2c(c1O)C(=O)c1c(C2=O)cccc1O)O)O
Isomeric Smiles
O=C1c2c(O)c(c(cc2C(=O)c2c1c(O)ccc2)CC(=O)OC)[C@H](O)C[C@@H](O)CC
Calculated Properties
JChem
Acid pKa
9.205139
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
2.9965053
LogD (pH = 7.4)
2.9898748
Log P
2.9965901
Molar Refractivity
107.7761
Polarizability
41.319786
Polar Surface Area
141.36
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.86
LOG S
-3.42
Solubility (Water)
1.59e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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