Molecule

ID:44300

General Information
Structure
MolImage
Molecular Formula
C₇H₄ClNOS₂
Molecular Mass
217.69576
Exact Mass
216.94228343
Charge
0
InChI
InChI=1S/C7H4ClNOS2/c8-5-1-2-12-7(5)6(10)3-11-4-9/h1-2H,3H2
InChIKey
NWWCEVLYKLMRQZ-UHFFFAOYSA-N
Canonic Smiles
N#CSCC(=O)c1sccc1Cl
Isomeric Smiles
c1(c(ccs1)Cl)C(=O)CSC#N
Calculated Properties
JChem
Acid pKa
11.833744
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.3305764
LogD (pH = 7.4)
2.3305607
Log P
2.3305767
Molar Refractivity
51.7422
Polarizability
19.529545
Polar Surface Area
40.86
Rotatable Bonds
3
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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