Molecule

ID:30989

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₄O₃
Molecular Mass
248.23798
Exact Mass
248.09094026
Charge
0
InChI
InChI=1S/C11H12N4O3/c1-7-5-8(2)15(14-7)9-3-4-10(13-12-9)18-6-11(16)17/h3-5H,6H2,1-2H3,(H,16,17)
InChIKey
KCEGCGXIYGXNJE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccc(nn1)n1nc(cc1C)C
Isomeric Smiles
n1(nc(cc1C)C)c1nnc(OCC(=O)O)cc1
Calculated Properties
JChem
Acid pKa
2.471051
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-1.9681455
LogD (pH = 7.4)
-2.7947438
Log P
0.06575998
Molar Refractivity
65.0421
Polarizability
23.46742
Polar Surface Area
90.13
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
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Molecule Details
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References
Bioactivity
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