Molecule

ID:4721

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₂N₂O₉S
Molecular Mass
488.55178
Exact Mass
488.18285161
Charge
0
InChI
InChI=1S/C21H32N2O9S/c1-6-30-17(24)21(18(25)31-7-2,12-13-22-19(26)32-20(3,4)5)14-15-8-10-16(11-9-15)23-33(27,28)29/h8-11,23H,6-7,12-14H2,1-5H3,(H,22,26)(H,27,28,29)
InChIKey
VHLMZWXTBDMYOE-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(C(=O)OCC)(Cc1ccc(cc1)NS(=O)(=O)O)CCNC(=O)OC(C)(C)C
Isomeric Smiles
N(c1ccc(CC(C(=O)OCC)(CCNC(=O)OC(C)(C)C)C(=O)OCC)cc1)S(=O)(=O)O
Calculated Properties
JChem
Acid pKa
-1.3867462
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-0.1396591
LogD (pH = 7.4)
-0.1396723
Log P
2.2367263
Molar Refractivity
118.7774
Polarizability
47.49266
Polar Surface Area
157.33
Rotatable Bonds
14
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.33
LOG S
-4.05
Solubility (Water)
4.31e-02 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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