Molecule

ID:101586

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClN₂OS
Molecular Mass
214.67198
Exact Mass
213.99676153
Charge
0
InChI
InChI=1S/C8H7ClN2OS/c1-4-3-13-8-6(4)7(12)10-5(2-9)11-8/h3H,2H2,1H3,(H,10,11,12)
InChIKey
NPCDJJHBOSYDKS-UHFFFAOYSA-N
Canonic Smiles
ClCc1nc2scc(c2c(=O)[nH]1)C
Isomeric Smiles
c12c(c(=O)[nH]c(n1)CCl)c(cs2)C
Calculated Properties
JChem
Acid pKa
9.273328
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7705224
LogD (pH = 7.4)
1.765559
Log P
1.7706436
Molar Refractivity
53.45
Polarizability
19.218058
Polar Surface Area
41.46
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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