Molecule

ID:86633

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃ClN₂O₄S
Molecular Mass
364.80342
Exact Mass
364.02845559
Charge
0
InChI
InChI=1S/C16H13ClN2O4S/c1-2-23-16(22)15(21)13(14(20)12-4-3-9-24-12)19-18-11-7-5-10(17)6-8-11/h3-9,18H,2H2,1H3
InChIKey
KLZCEKPYHYVLFU-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(=O)/C(=N/Nc1ccc(cc1)Cl)/C(=O)c1cccs1
Isomeric Smiles
N(=C(\C(=O)C(=O)OCC)/C(=O)c1cccs1)/Nc1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
9.511369
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
5.4367113
LogD (pH = 7.4)
5.433466
Log P
5.436753
Molar Refractivity
91.8978
Polarizability
34.374947
Polar Surface Area
84.83
Rotatable Bonds
8
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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