Molecule

ID:41233

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₃O₂S
Molecular Mass
279.35798
Exact Mass
279.1041478
Charge
0
InChI
InChI=1S/C13H17N3O2S/c1-13(2,3)18-12(17)16-5-4-8-9(6-14)11(15)19-10(8)7-16/h4-5,7,15H2,1-3H3
InChIKey
HFWVFBQVIXKINU-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(N)sc2c1CCN(C2)C(=O)OC(C)(C)C
Isomeric Smiles
C1N(Cc2c(C1)c(c(s2)N)C#N)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
19.095514
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9607238
LogD (pH = 7.4)
1.9607238
Log P
1.9607238
Molar Refractivity
74.0825
Polarizability
27.912237
Polar Surface Area
79.35
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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