Molecule

ID:57287

General Information
Structure
MolImage
Molecular Formula
C₆H₇ClN₂OS
Molecular Mass
190.65058
Exact Mass
189.99676153
Charge
0
InChI
InChI=1S/C6H7ClN2OS/c1-4(7)5(10)9-6-8-2-3-11-6/h2-4H,1H3,(H,8,9,10)
InChIKey
DYBGWRKFHOYRSL-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Cl)C)Nc1nccs1
Isomeric Smiles
N(c1nccs1)C(=O)C(Cl)C
Calculated Properties
JChem
Acid pKa
10.577877
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6601026
LogD (pH = 7.4)
1.6598331
Log P
1.660107
Molar Refractivity
44.8498
Polarizability
16.809992
Polar Surface Area
41.99
Rotatable Bonds
2
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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