Molecule

ID:83202

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆ClNS
Molecular Mass
207.67934
Exact Mass
206.99094788
Charge
0
InChI
InChI=1S/C10H6ClNS/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6H,3H2
InChIKey
JTPXNKOVUOJIKL-UHFFFAOYSA-N
Canonic Smiles
N#CCc1csc2c1cc(Cl)cc2
Isomeric Smiles
s1cc(c2c1ccc(c2)Cl)CC#N
Calculated Properties
JChem
Acid pKa
12.103732
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.1490123
LogD (pH = 7.4)
3.1490037
Log P
3.1490123
Molar Refractivity
54.4898
Polarizability
21.873043
Polar Surface Area
23.79
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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