Molecule

ID:17423

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O₂S
Molecular Mass
265.3314
Exact Mass
265.08849774
Charge
0
InChI
InChI=1S/C12H15N3O2S/c1-5-7(3)18-11-9(5)10(14-8(4)15-11)13-6(2)12(16)17/h6H,1-4H3,(H,16,17)(H,13,14,15)
InChIKey
NGXJXKFUFXNTDC-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(NC(C(=O)O)C)c2c(n1)sc(c2C)C
Isomeric Smiles
c12c(sc(c2C)C)nc(nc1NC(C(=O)O)C)C
Calculated Properties
Provided by Enamine
CLogP
2.94
H Donor
2
Polar Surface Area
75.11
Rotatable Bonds
3
JChem
Log P
2.12
LogD (pH = 7.4)
0.37
LogD (pH = 5.5)
1.94
Rotatable Bonds
3
H Donor
2
H Acceptors
5
Polar Surface Area
75.11
Molar Refractivity
71
Polarizability
27.85
Acid pKa
3.94
Lipinski's Rule of Five
true
LOG S
-3.65
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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