Molecule

ID:37768

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀ClN₃O₄S
Molecular Mass
327.7435
Exact Mass
327.0080545
Charge
0
InChI
InChI=1S/C12H10ClN3O4S/c13-7-2-1-3-8(4-7)14-11(19)12-16-15-9(21-12)5-20-6-10(17)18/h1-4H,5-6H2,(H,14,19)(H,17,18)
InChIKey
IXLLIDAXWRTFLG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COCc1nnc(s1)C(=O)Nc1cccc(c1)Cl
Isomeric Smiles
s1c(nnc1C(=O)Nc1cccc(c1)Cl)COCC(=O)O
Calculated Properties
JChem
Acid pKa
2.6294937
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.5365952
LogD (pH = 7.4)
-2.2788217
Log P
1.2486928
Molar Refractivity
78.1834
Polarizability
28.747229
Polar Surface Area
101.41
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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