Molecule

ID:131914

General Information
Structure
MolImage
Molecular Formula
C₆H₈ClNO₄S
Molecular Mass
225.65002
Exact Mass
224.98625642
Charge
0
InChI
InChI=1S/C6H6ClN.H2O4S/c7-5-1-3-6(8)4-2-5;1-5(2,3)4/h1-4H,8H2;(H2,1,2,3,4)
InChIKey
FVCNNBSVXVADEY-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)O.Nc1ccc(cc1)Cl
Isomeric Smiles
c1cc(ccc1N)Cl.OS(=O)(=O)O
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.7441368
LogD (pH = 7.4)
1.748311
Log P
1.7483646
Molar Refractivity
35.5632
Polarizability
13.317585
Polar Surface Area
26.02
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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