Molecule

ID:26946

General Information
Structure
MolImage
Molecular Formula
C₉H₇ClN₂OS
Molecular Mass
226.68268
Exact Mass
225.99676153
Charge
0
InChI
InChI=1S/C9H7ClN2OS/c10-5-8(13)12-9-11-6-3-1-2-4-7(6)14-9/h1-4H,5H2,(H,11,12,13)
InChIKey
CMUZFXFDVGLPGO-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1nc2c(s1)cccc2
Isomeric Smiles
c1(nc2c(s1)cccc2)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
10.565093
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.572772
LogD (pH = 7.4)
2.5724938
Log P
2.5727758
Molar Refractivity
56.2182
Polarizability
22.355803
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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