Molecule

ID:60544

General Information
Structure
MolImage
Molecular Formula
C₆H₇ClN₂OS
Molecular Mass
190.65058
Exact Mass
189.99676153
Charge
0
InChI
InChI=1S/C6H7ClN2OS/c7-2-1-5(10)9-6-8-3-4-11-6/h3-4H,1-2H2,(H,8,9,10)
InChIKey
MHWVBJWYICRJIZ-UHFFFAOYSA-N
Canonic Smiles
ClCCC(=O)Nc1nccs1
Isomeric Smiles
c1(NC(=O)CCCl)nccs1
Calculated Properties
JChem
Acid pKa
10.769945
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3283522
LogD (pH = 7.4)
1.3281795
Log P
1.3283556
Molar Refractivity
45.0553
Polarizability
16.806631
Polar Surface Area
41.99
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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