Molecule

ID:67010

General Information
Structure
MolImage
Molecular Formula
C₆H₆ClNO₂S
Molecular Mass
191.63534
Exact Mass
190.98077712
Charge
0
InChI
InChI=1S/C6H6ClNO2S/c1-2-10-5(9)4-3-8-6(7)11-4/h3H,2H2,1H3
InChIKey
IZIJOEOJKFKHQR-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc(s1)Cl
Isomeric Smiles
s1c(ncc1C(=O)OCC)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.038777
LogD (pH = 7.4)
2.0387774
Log P
2.0387774
Molar Refractivity
42.8503
Polarizability
16.56213
Polar Surface Area
39.19
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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