Molecule

ID:77499

General Information
Structure
MolImage
Molecular Formula
C₉H₇ClN₂S
Molecular Mass
210.68328
Exact Mass
210.00184691
Charge
0
InChI
InChI=1S/C9H7ClN2S/c10-4-7-5-11-9(12-6-7)8-2-1-3-13-8/h1-3,5-6H,4H2
InChIKey
HBGUDWOIHDHRCQ-UHFFFAOYSA-N
Canonic Smiles
ClCc1cnc(nc1)c1cccs1
Isomeric Smiles
n1c(ncc(c1)CCl)c1cccs1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.656488
LogD (pH = 7.4)
2.656491
Log P
2.656491
Molar Refractivity
64.8902
Polarizability
21.15321
Polar Surface Area
25.78
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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