Molecule

ID:12453

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃OS
Molecular Mass
221.27884
Exact Mass
221.06228299
Charge
0
InChI
InChI=1S/C10H11N3OS/c1-7(14)13-9(12-10(11)15-13)8-5-3-2-4-6-8/h2-6,9H,1H3,(H2,11,12)
InChIKey
LQUMPKBXOTXOAY-UHFFFAOYSA-N
Canonic Smiles
CC(=O)N1SC(=NC1c1ccccc1)N
Isomeric Smiles
N1=C(SN(C1c1ccccc1)C(=O)C)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6143215
LogD (pH = 7.4)
1.6151687
Log P
1.6151795
Molar Refractivity
59.8558
Polarizability
23.119015
Polar Surface Area
58.69
Rotatable Bonds
1
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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