Molecule

ID:42124

General Information
Structure
MolImage
Molecular Formula
C₄H₄ClNOS
Molecular Mass
149.59866
Exact Mass
148.97021243
Charge
0
InChI
InChI=1S/C4H4ClNOS/c5-4-6-1-3(2-7)8-4/h1,7H,2H2
InChIKey
PEOOQVDIOJQJHW-UHFFFAOYSA-N
Canonic Smiles
OCc1cnc(s1)Cl
Isomeric Smiles
c1(ncc(s1)CO)Cl
Calculated Properties
JChem
Acid pKa
13.658103
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.91114014
LogD (pH = 7.4)
0.9111423
Log P
0.9111426
Molar Refractivity
32.8923
Polarizability
12.7022295
Polar Surface Area
33.12
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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