Molecule

ID:52091

General Information
Structure
MolImage
Molecular Formula
C₈H₅Cl₂NS
Molecular Mass
218.103
Exact Mass
216.95197553
Charge
0
InChI
InChI=1S/C8H5Cl2NS/c9-7-2-1-6(4-11-5-12)8(10)3-7/h1-3H,4H2
InChIKey
JZHPXEMPVDMDFB-UHFFFAOYSA-N
Canonic Smiles
S=C=NCc1ccc(cc1Cl)Cl
Isomeric Smiles
C(c1c(cc(cc1)Cl)Cl)N=C=S
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.0022125
LogD (pH = 7.4)
4.0022125
Log P
4.0022125
Molar Refractivity
55.5513
Polarizability
21.627546
Polar Surface Area
12.36
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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