Molecule

ID:114108

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃OS
Molecular Mass
221.27884
Exact Mass
221.06228299
Charge
0
InChI
InChI=1S/C10H11N3OS/c11-5-6-13-10(14)4-3-8(12-13)9-2-1-7-15-9/h1-4,7H,5-6,11H2
InChIKey
DNOMWYKUYNZALE-UHFFFAOYSA-N
Canonic Smiles
NCCn1nc(ccc1=O)c1cccs1
Isomeric Smiles
n1n(c(=O)ccc1c1sccc1)CCN
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.1914022
LogD (pH = 7.4)
-0.84310454
Log P
0.6994562
Molar Refractivity
60.4398
Polarizability
22.536947
Polar Surface Area
58.69
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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