Molecule

ID:14602

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₃O₂S
Molecular Mass
279.35798
Exact Mass
279.1041478
Charge
0
InChI
InChI=1S/C13H17N3O2S/c1-6(2)10(13(17)18)16-11-9-7(3)8(4)19-12(9)15-5-14-11/h5-6,10H,1-4H3,(H,17,18)(H,14,15,16)
InChIKey
SMIHBDKYYRTRRU-UHFFFAOYSA-N
Canonic Smiles
CC(C(C(=O)O)Nc1ncnc2c1c(C)c(s2)C)C
Isomeric Smiles
c12c(NC(C(C)C)C(=O)O)ncnc1sc(c2C)C
Calculated Properties
JChem
Acid pKa
4.734333
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.4542887
LogD (pH = 7.4)
0.7008995
Log P
3.103666
Molar Refractivity
76.1939
Polarizability
28.461988
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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