Molecule

ID:43407

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃OS
Molecular Mass
233.28954
Exact Mass
233.06228299
Charge
0
InChI
InChI=1S/C11H11N3OS/c1-7-10(8(2)15)16-11(13-7)14-9-4-3-5-12-6-9/h3-6H,1-2H3,(H,13,14)
InChIKey
SPYVGOMXPCNTCG-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1sc(nc1C)Nc1cccnc1
Isomeric Smiles
c1(nc(c(s1)C(=O)C)C)Nc1cnccc1
Calculated Properties
JChem
Acid pKa
11.00367
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.1737905
LogD (pH = 7.4)
1.356788
Log P
1.3599991
Molar Refractivity
61.8474
Polarizability
23.469032
Polar Surface Area
54.88
Rotatable Bonds
3
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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