Molecule

ID:42386

General Information
Structure
MolImage
Molecular Formula
C₇H₆ClN₃S
Molecular Mass
199.66064
Exact Mass
198.99709589
Charge
0
InChI
InChI=1S/C7H6ClN3S/c8-7-9-4-6(12-7)5-11-3-1-2-10-11/h1-4H,5H2
InChIKey
ZVHDRAJISDUITG-UHFFFAOYSA-N
Canonic Smiles
Clc1ncc(s1)Cn1cccn1
Isomeric Smiles
c1(ncc(s1)Cn1nccc1)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.8306953
LogD (pH = 7.4)
1.8308239
Log P
1.8308256
Molar Refractivity
59.5924
Polarizability
18.339127
Polar Surface Area
30.71
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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