Molecule

ID:60500

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈ClN₃O₄S
Molecular Mass
313.71692
Exact Mass
312.99240443
Charge
0
InChI
InChI=1S/C11H8ClN3O4S/c12-6-1-3-7(4-2-6)19-5-8-14-15-11(20-8)13-9(16)10(17)18/h1-4H,5H2,(H,17,18)(H,13,15,16)
InChIKey
CQJGJACBJLXSAD-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)OCc1nnc(s1)NC(=O)C(=O)O
Isomeric Smiles
c1(sc(nn1)COc1ccc(Cl)cc1)NC(=O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.167473
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.5937699
LogD (pH = 7.4)
-1.6550958
Log P
1.8738594
Molar Refractivity
72.728
Polarizability
26.92592
Polar Surface Area
101.41
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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