Molecule
ID:116144
General Information
Molecular Formula
C₁₁H₁₁N₃O₂S
Molecular Mass
249.28894
Exact Mass
249.05719761
Charge
0
InChI
InChI=1S/C11H11N3O2S/c15-10(8-2-1-5-16-8)14-11-13-7-3-4-12-6-9(7)17-11/h1-2,5,12H,3-4,6H2,(H,13,14,15)
InChIKey
ZUZHQUFPBNWUFV-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccco1)Nc1nc2c(s1)CNCC2
Isomeric Smiles
c1(nc2c(s1)CNCC2)NC(=O)c1occc1
Calculated Properties
JChem
Acid pKa
8.23642
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.0162209
LogD (pH = 7.4)
0.59077895
Log P
0.7279716
Molar Refractivity
64.428
Polarizability
23.915035
Polar Surface Area
67.16
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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