Molecule

ID:36114

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃O₂S
Molecular Mass
277.3421
Exact Mass
277.08849774
Charge
0
InChI
InChI=1S/C13H15N3O2S/c1-8-7-12(16-18-8)15-13(17)9(2)19-11-5-3-10(14)4-6-11/h3-7,9H,14H2,1-2H3,(H,15,16,17)
InChIKey
GFTYYCCXEXHSBT-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Sc1ccc(cc1)N)C)Nc1noc(c1)C
Isomeric Smiles
c1(noc(c1)C)NC(=O)C(Sc1ccc(N)cc1)C
Calculated Properties
JChem
Acid pKa
11.073124
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.081379
LogD (pH = 7.4)
2.100479
Log P
2.1008167
Molar Refractivity
79.4259
Polarizability
28.594458
Polar Surface Area
81.15
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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