Molecule

ID:85652

General Information
Structure
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Molecular Formula
C₇H₆ClNS
Molecular Mass
171.64724
Exact Mass
170.99094788
Charge
0
InChI
InChI=1S/C7H6ClNS/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10)
InChIKey
OKPUICCJRDBRJT-UHFFFAOYSA-N
Canonic Smiles
NC(=S)c1ccc(cc1)Cl
Isomeric Smiles
S=C(c1ccc(cc1)Cl)N
Calculated Properties
JChem
Acid pKa
12.372848
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
2.3178005
LogD (pH = 7.4)
2.3178046
Log P
2.3178003
Molar Refractivity
47.9321
Polarizability
18.392427
Polar Surface Area
26.02
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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