Molecule
ID:124384
General Information
Molecular Formula
C₁₀H₁₁N₃OS
Molecular Mass
221.27884
Exact Mass
221.06228299
Charge
0
InChI
InChI=1S/C10H11N3OS/c11-5-6-12-9(14)10-13-7-3-1-2-4-8(7)15-10/h1-4H,5-6,11H2,(H,12,14)
InChIKey
OSJMFPLHPOVLJJ-UHFFFAOYSA-N
Canonic Smiles
NCCNC(=O)c1nc2c(s1)cccc2
Isomeric Smiles
c1(nc2c(s1)cccc2)C(=O)NCCN
Calculated Properties
JChem
Acid pKa
12.6087
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.1733773
LogD (pH = 7.4)
-0.9793771
Log P
0.76834923
Molar Refractivity
58.5308
Polarizability
23.68583
Polar Surface Area
68.01
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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