Molecule

ID:14881

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClN₂OS
Molecular Mass
214.67198
Exact Mass
213.99676153
Charge
0
InChI
InChI=1S/C8H7ClN2OS/c1-12-6-3-7-5(2-4(6)9)11-8(10)13-7/h2-3H,1H3,(H2,10,11)
InChIKey
WSLXLABOEWJWJL-UHFFFAOYSA-N
Canonic Smiles
COc1cc2sc(nc2cc1Cl)N
Isomeric Smiles
c12c(cc(c(c1)OC)Cl)nc(s2)N
Calculated Properties
JChem
Acid pKa
16.520536
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3606572
LogD (pH = 7.4)
2.414435
Log P
2.4151692
Molar Refractivity
52.5704
Polarizability
21.172709
Polar Surface Area
48.14
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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