Molecule
ID:83340
General Information
Molecular Formula
C₁₆H₁₆ClNO₄S
Molecular Mass
353.82054
Exact Mass
353.04885668
Charge
0
InChI
InChI=1S/C16H16ClNO4S/c17-16-3-1-13(2-4-16)11-15(12-23(20,21)22)14-5-7-18(8-6-14)9-10-19/h1-8,11,19H,9-10,12H2
InChIKey
BPOFPITYXFPNLW-UHFFFAOYSA-N
Canonic Smiles
OCC[n+]1ccc(cc1)/C(=C\c1ccc(cc1)Cl)/CS(=O)(=O)[O-]
Isomeric Smiles
S(=O)(=O)(C/C(=C/c1ccc(cc1)Cl)/c1cc[n+](cc1)CCO)[O-]
Calculated Properties
JChem
Acid pKa
-1.5531492
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-3.3813934
LogD (pH = 7.4)
-3.381394
Log P
-3.2410903
Molar Refractivity
89.9374
Polarizability
35.329926
Polar Surface Area
81.31
Rotatable Bonds
6
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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