Molecule

ID:116391

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃OS
Molecular Mass
221.27884
Exact Mass
221.06228299
Charge
0
InChI
InChI=1S/C10H11N3OS/c1-15-8-4-2-7(3-5-8)6-9-12-13-10(11)14-9/h2-5H,6H2,1H3,(H2,11,13)
InChIKey
IUCXFRFWZVYRML-UHFFFAOYSA-N
Canonic Smiles
CSc1ccc(cc1)Cc1nnc(o1)N
Isomeric Smiles
o1c(nnc1Cc1ccc(SC)cc1)N
Calculated Properties
JChem
Acid pKa
12.762617
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.395631
LogD (pH = 7.4)
1.3956295
Log P
1.3956313
Molar Refractivity
63.0788
Polarizability
22.822302
Polar Surface Area
64.94
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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