Molecule

ID:59704

General Information
Structure
MolImage
Molecular Formula
C₇H₆ClN₃OS
Molecular Mass
215.66004
Exact Mass
214.99201051
Charge
0
InChI
InChI=1S/C7H6ClN3OS/c1-4-10-11-6(12)2-5(3-8)9-7(11)13-4/h2H,3H2,1H3
InChIKey
VWZAWQBMXFFSRM-UHFFFAOYSA-N
Canonic Smiles
ClCc1cc(=O)n2c(n1)sc(n2)C
Isomeric Smiles
n12c(sc(n2)C)nc(cc1=O)CCl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.2816901
LogD (pH = 7.4)
1.2816901
Log P
1.2816901
Molar Refractivity
52.9567
Polarizability
19.623255
Polar Surface Area
45.03
Rotatable Bonds
1
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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