Molecule
ID:57765
General Information
Molecular Formula
C₁₈H₁₇ClN₂O₄S
Molecular Mass
392.85658
Exact Mass
392.05975571
Charge
0
InChI
InChI=1S/C18H17ClN2O4S/c19-16(13-7-2-1-3-8-13)18(22)25-12-6-11-20-17-14-9-4-5-10-15(14)26(23,24)21-17/h1-5,7-10,16H,6,11-12H2,(H,20,21)
InChIKey
ZYKGVPQTTVISKW-UHFFFAOYSA-N
Canonic Smiles
O=C(C(c1ccccc1)Cl)OCCCNC1=NS(=O)(=O)c2c1cccc2
Isomeric Smiles
S1(=O)(=O)N=C(c2c1cccc2)NCCCOC(=O)C(c1ccccc1)Cl
Calculated Properties
JChem
Acid pKa
19.782785
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.628737
LogD (pH = 7.4)
2.628902
Log P
2.628904
Molar Refractivity
98.5684
Polarizability
38.870132
Polar Surface Area
84.83
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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