Molecule
ID:116224
General Information
Molecular Formula
C₁₁H₁₃N₃O₂S
Molecular Mass
251.30482
Exact Mass
251.07284767
Charge
0
InChI
InChI=1S/C11H13N3O2S/c1-2-16-11(15)14-4-3-7-8(5-12)10(13)17-9(7)6-14/h2-4,6,13H2,1H3
InChIKey
IUOVJOCPOBNISH-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)N1CCc2c(C1)sc(c2C#N)N
Isomeric Smiles
c1(c(sc2c1CCN(C(=O)OCC)C2)N)C#N
Calculated Properties
JChem
Acid pKa
19.095514
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2635721
LogD (pH = 7.4)
1.2635721
Log P
1.2635721
Molar Refractivity
65.0255
Polarizability
24.256481
Polar Surface Area
79.35
Rotatable Bonds
2
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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