Molecule

ID:57770

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃ClN₂O₄S
Molecular Mass
316.76062
Exact Mass
316.02845559
Charge
0
InChI
InChI=1S/C12H13ClN2O4S/c13-8-11(16)19-7-3-6-14-12-9-4-1-2-5-10(9)20(17,18)15-12/h1-2,4-5H,3,6-8H2,(H,14,15)
InChIKey
SHGIOGFWXQKITA-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)OCCCNC1=NS(=O)(=O)c2c1cccc2
Isomeric Smiles
S1(=O)(=O)N=C(c2c1cccc2)NCCCOC(=O)CCl
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.69230884
LogD (pH = 7.4)
0.69247264
Log P
0.6924747
Molar Refractivity
74.2105
Polarizability
29.371902
Polar Surface Area
84.83
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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