Molecule

ID:86481

General Information
Structure
MolImage
Molecular Formula
C₈H₇Cl₂NS
Molecular Mass
220.11888
Exact Mass
218.96762559
Charge
0
InChI
InChI=1S/C8H7Cl2NS/c9-6-2-1-3-7(10)5(6)4-8(11)12/h1-3H,4H2,(H2,11,12)
InChIKey
FBAMANMRMUDYNM-UHFFFAOYSA-N
Canonic Smiles
NC(=S)Cc1c(Cl)cccc1Cl
Isomeric Smiles
S=C(Cc1c(cccc1Cl)Cl)N
Calculated Properties
JChem
Acid pKa
12.601146
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
2.9020104
LogD (pH = 7.4)
2.9020128
Log P
2.9020104
Molar Refractivity
56.7883
Polarizability
22.31649
Polar Surface Area
26.02
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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