Molecule

ID:14601

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O₂S
Molecular Mass
263.31552
Exact Mass
263.07284767
Charge
0
InChI
InChI=1S/C12H13N3O2S/c16-9(17)4-5-13-11-10-7-2-1-3-8(7)18-12(10)15-6-14-11/h6H,1-5H2,(H,16,17)(H,13,14,15)
InChIKey
UQFDXFKEWVSDTP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCNc1ncnc2c1c1CCCc1s2
Isomeric Smiles
c12c3c(sc1ncnc2NCCC(=O)O)CCC3
Calculated Properties
JChem
Acid pKa
4.7828064
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.2428466
LogD (pH = 7.4)
-0.5085846
Log P
1.8465382
Molar Refractivity
70.1256
Polarizability
25.915997
Polar Surface Area
75.11
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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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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