Molecule

ID:30020

General Information
Structure
MolImage
Molecular Formula
C₇H₉ClN₂OS
Molecular Mass
204.67716
Exact Mass
204.0124116
Charge
0
InChI
InChI=1S/C7H9ClN2OS/c1-4-5(2)12-7(9-4)10-6(11)3-8/h3H2,1-2H3,(H,9,10,11)
InChIKey
BYIWUVZIBZLZOQ-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1sc(c(n1)C)C
Isomeric Smiles
c1(nc(c(s1)C)C)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
10.698801
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8685682
LogD (pH = 7.4)
1.8683664
Log P
1.8685738
Molar Refractivity
50.0037
Polarizability
18.472025
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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