Molecule

ID:81789

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₈ClN₃O₈S
Molecular Mass
505.96962
Exact Mass
505.12856355
Charge
0
InChI
InChI=1S/C20H28ClN3O8S/c1-6-30-20(25)14-11-16(31-9-7-28-4)17(32-10-8-29-5)12-15(14)23-33(26,27)18-13(2)22-24(3)19(18)21/h11-12,23H,6-10H2,1-5H3
InChIKey
JQNPUMTVYHCRFD-UHFFFAOYSA-N
Canonic Smiles
COCCOc1cc(NS(=O)(=O)c2c(C)nn(c2Cl)C)c(cc1OCCOC)C(=O)OCC
Isomeric Smiles
S(=O)(=O)(c1c(n(C)nc1C)Cl)Nc1cc(c(cc1C(=O)OCC)OCCOC)OCCOC
Calculated Properties
JChem
Acid pKa
5.7180805
H Acceptors
8
H Donor
1
LogD (pH = 5.5)
1.1136031
LogD (pH = 7.4)
0.41106322
Log P
1.2901881
Molar Refractivity
132.9783
Polarizability
47.761482
Polar Surface Area
127.21
Rotatable Bonds
13
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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