Molecule

ID:5706

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₆O₇
Molecular Mass
402.43764
Exact Mass
402.16785317
Charge
0
InChI
InChI=1S/C22H26O7/c1-3-5-19-20(11-10-18(15(2)23)22(19)26)28-13-4-12-27-16-6-8-17(9-7-16)29-14-21(24)25/h6-11,26H,3-5,12-14H2,1-2H3,(H,24,25)
InChIKey
HBBVCKCCQCQCTJ-UHFFFAOYSA-N
Canonic Smiles
CCCc1c(OCCCOc2ccc(cc2)OCC(=O)O)ccc(c1O)C(=O)C
Isomeric Smiles
c1(c(ccc(c1O)C(=O)C)OCCCOc1ccc(cc1)OCC(=O)O)CCC
Calculated Properties
JChem
Acid pKa
3.2775066
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
1.9423522
LogD (pH = 7.4)
0.7153546
Log P
4.146537
Molar Refractivity
107.1135
Polarizability
41.49958
Polar Surface Area
102.29
Rotatable Bonds
12
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.88
LOG S
-4.71
Solubility (Water)
7.86e-03 g/l
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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