Molecule

ID:124383

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃OS
Molecular Mass
221.27884
Exact Mass
221.06228299
Charge
0
InChI
InChI=1S/C10H11N3OS/c11-8-3-1-2-7(6-8)9(14)13-10-12-4-5-15-10/h1-3,6H,4-5,11H2,(H,12,13,14)
InChIKey
GHENYKIFOTYEDB-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1)C(=O)NC1=NCCS1
Isomeric Smiles
N(C1=NCCS1)C(=O)c1cc(N)ccc1
Calculated Properties
JChem
Acid pKa
12.733273
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.86806965
LogD (pH = 7.4)
1.1573247
Log P
1.1626164
Molar Refractivity
62.51
Polarizability
22.92124
Polar Surface Area
67.48
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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