Molecule

ID:116139

General Information
Structure
Molecular Formula
C₁₀H₁₁N₃OS
Molecular Mass
221.27884
Exact Mass
221.06228299
Charge
0
InChI
InChI=1S/C10H11N3OS/c1-2-8(15-3-1)4-9-12-10(14-13-9)7-5-11-6-7/h1-3,7,11H,4-6H2
InChIKey
BRBDDAUIIDUGTP-UHFFFAOYSA-N
Canonic Smiles
N1CC(C1)c1onc(n1)Cc1cccs1
Isomeric Smiles
n1c(onc1Cc1sccc1)C1CNC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.4784302
LogD (pH = 7.4)
-0.023191908
Log P
1.6984849
Molar Refractivity
58.2726
Polarizability
21.73585
Polar Surface Area
50.95
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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