Molecule

ID:60436

General Information
Structure
Molecular Formula
C₁₂H₁₅N₅OS
Molecular Mass
277.3454
Exact Mass
277.09973113
Charge
0
InChI
InChI=1S/C12H15N5OS/c1-8-4-3-5-9(6-8)11-15-16-12(17(11)2)19-7-10(18)14-13/h3-6H,7,13H2,1-2H3,(H,14,18)
InChIKey
DBVVZRZNTLIBCJ-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CSc1nnc(n1C)c1cccc(c1)C
Isomeric Smiles
n1(c(nnc1SCC(=O)NN)c1cc(ccc1)C)C
Calculated Properties
JChem
Acid pKa
12.256422
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.0294068
LogD (pH = 7.4)
1.0318532
Log P
1.03189
Molar Refractivity
89.0392
Polarizability
29.449577
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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