Molecule

ID:73988

General Information
Structure
MolImage
Molecular Formula
C₈H₅Cl₂NS
Molecular Mass
218.103
Exact Mass
216.95197553
Charge
0
InChI
InChI=1S/C8H5Cl2NS/c1-5-2-6(9)3-7(10)8(5)11-4-12/h2-3H,1H3
InChIKey
INEPHFOQAAZPOE-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1c(C)cc(cc1Cl)Cl
Isomeric Smiles
Clc1c(c(cc(c1)Cl)C)N=C=S
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.7165813
LogD (pH = 7.4)
4.716582
Log P
4.716582
Molar Refractivity
57.7717
Polarizability
21.554604
Polar Surface Area
12.36
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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