Molecule
ID:40234
General Information
Molecular Formula
C₈H₈ClNO₄S
Molecular Mass
249.67142
Exact Mass
248.98625642
Charge
0
InChI
InChI=1S/C8H8ClNO4S/c9-6-1-3-7(4-2-6)15(13,14)10-5-8(11)12/h1-4,10H,5H2,(H,11,12)
InChIKey
LOZHABFZMAUWBU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CNS(=O)(=O)c1ccc(cc1)Cl
Isomeric Smiles
S(=O)(=O)(NCC(=O)O)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
2.6999671
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.8415179
LogD (pH = 7.4)
-2.6183484
Log P
0.8849806
Molar Refractivity
54.002
Polarizability
21.876293
Polar Surface Area
83.47
Rotatable Bonds
3
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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