Molecule

ID:60435

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂ClN₅OS
Molecular Mass
297.76388
Exact Mass
297.04510871
Charge
0
InChI
InChI=1S/C11H12ClN5OS/c1-17-10(7-3-2-4-8(12)5-7)15-16-11(17)19-6-9(18)14-13/h2-5H,6,13H2,1H3,(H,14,18)
InChIKey
RUZOBPXTUXAUNR-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CSc1nnc(n1C)c1cccc(c1)Cl
Isomeric Smiles
n1(c(nnc1SCC(=O)NN)c1cc(Cl)ccc1)C
Calculated Properties
JChem
Acid pKa
11.671608
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.120033
LogD (pH = 7.4)
1.1224607
Log P
1.1225134
Molar Refractivity
88.8028
Polarizability
29.58641
Polar Surface Area
85.83
Rotatable Bonds
4
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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