Molecule

ID:34279

General Information
Structure
MolImage
Molecular Formula
C₈H₈ClN₃O₄S
Molecular Mass
277.68482
Exact Mass
276.99240443
Charge
0
InChI
InChI=1S/C8H8ClN3O4S/c1-16-12-6(7(14)15)4-3-17-8(10-4)11-5(13)2-9/h3H,2H2,1H3,(H,14,15)(H,10,11,13)/b12-6-
InChIKey
JVFVSVLCXCDOPD-SDQBBNPISA-N
Canonic Smiles
CO/N=C(/c1csc(n1)NC(=O)CCl)\C(=O)O
Isomeric Smiles
ClCC(=O)Nc1scc(n1)/C(=N/OC)/C(=O)O
Calculated Properties
JChem
Acid pKa
2.470228
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.5290214
LogD (pH = 7.4)
-2.1309333
Log P
1.3818753
Molar Refractivity
60.4856
Polarizability
22.687305
Polar Surface Area
100.88
Rotatable Bonds
5
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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