Molecule

ID:17576

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClN₂S
Molecular Mass
198.67258
Exact Mass
198.00184691
Charge
0
InChI
InChI=1S/C8H7ClN2S/c1-4-2-5(9)3-6-7(4)11-8(10)12-6/h2-3H,1H3,(H2,10,11)
InChIKey
DBZBJLJYSYHKJO-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(C)c2c(c1)sc(n2)N
Isomeric Smiles
c12c(c(cc(c2)Cl)C)nc(s1)N
Calculated Properties
JChem
Acid pKa
16.925915
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.027279
LogD (pH = 7.4)
3.0854628
Log P
3.086262
Molar Refractivity
51.1484
Polarizability
20.377323
Polar Surface Area
38.91
Rotatable Bonds
0
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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