Molecule

ID:72347

General Information
Structure
MolImage
Molecular Formula
C₆H₈ClN₃OS
Molecular Mass
205.66522
Exact Mass
205.00766057
Charge
0
InChI
InChI=1S/C6H8ClN3OS/c1-3(7)5(11)8-6-10-9-4(2)12-6/h3H,1-2H3,(H,8,10,11)
InChIKey
DVEJDEQJFVLHEF-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Cl)C)Nc1nnc(s1)C
Isomeric Smiles
c1(sc(nn1)C)NC(=O)C(Cl)C
Calculated Properties
JChem
Acid pKa
10.276189
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.8994166
LogD (pH = 7.4)
0.8988766
Log P
0.899425
Molar Refractivity
49.4133
Polarizability
17.765789
Polar Surface Area
54.88
Rotatable Bonds
2
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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