Molecule

ID:81550

General Information
Structure
MolImage
Molecular Formula
C₇H₆ClNO₃S
Molecular Mass
219.64544
Exact Mass
218.97569174
Charge
0
InChI
InChI=1S/C7H6ClNO3S/c8-3-5(10)9-4-1-2-13-6(4)7(11)12/h1-2H,3H2,(H,9,10)(H,11,12)
InChIKey
JAJLPBZRUPBQIK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1sccc1NC(=O)CCl
Isomeric Smiles
s1c(c(NC(=O)CCl)cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.557863
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.032782592
LogD (pH = 7.4)
-1.3885227
Log P
1.9687643
Molar Refractivity
49.8203
Polarizability
18.30312
Polar Surface Area
66.4
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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