Molecule

ID:101223

General Information
Structure
MolImage
Molecular Formula
C₇H₄ClNOS
Molecular Mass
185.63076
Exact Mass
184.97021243
Charge
0
InChI
InChI=1S/C7H4ClNOS/c8-7(10)5-3-6-4(9-5)1-2-11-6/h1-3,9H
InChIKey
VNQRJHHQMJRWME-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)c1cc2c([nH]1)ccs2
Isomeric Smiles
c1([nH]c2c(c1)scc2)C(=O)Cl
Calculated Properties
JChem
Acid pKa
9.1773815
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.0693893
LogD (pH = 7.4)
2.063166
Log P
2.0694695
Molar Refractivity
45.0266
Polarizability
17.954908
Polar Surface Area
32.86
Rotatable Bonds
1
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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