Molecule

ID:115812

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇N₃OS
Molecular Mass
239.33718
Exact Mass
239.10923318
Charge
0
InChI
InChI=1S/C11H17N3OS/c1-7-8(2)16-11(13-7)14-10(15)9-3-5-12-6-4-9/h9,12H,3-6H2,1-2H3,(H,13,14,15)
InChIKey
OWOQDJPLSXXRDV-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCNCC1)Nc1sc(c(n1)C)C
Isomeric Smiles
c1(nc(c(s1)C)C)NC(=O)C1CCNCC1
Calculated Properties
JChem
Acid pKa
10.922014
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.7910458
LogD (pH = 7.4)
-1.2043647
Log P
1.0186282
Molar Refractivity
65.6821
Polarizability
24.702875
Polar Surface Area
54.02
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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