Molecule

ID:26965

General Information
Structure
MolImage
Molecular Formula
C₇H₅ClN₂OS
Molecular Mass
200.6454
Exact Mass
199.98111147
Charge
0
InChI
InChI=1S/C7H5ClN2OS/c8-3-6(11)10-7-5(4-9)1-2-12-7/h1-2H,3H2,(H,10,11)
InChIKey
ZONGUZTWVAWQDI-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1sccc1C#N
Isomeric Smiles
c1(c(C#N)ccs1)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
10.128039
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5508244
LogD (pH = 7.4)
1.550063
Log P
1.5508341
Molar Refractivity
47.6615
Polarizability
17.67102
Polar Surface Area
52.89
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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