Molecule

ID:115635

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₄O₃
Molecular Mass
248.23798
Exact Mass
248.09094026
Charge
0
InChI
InChI=1S/C11H12N4O3/c1-5-6(2)13-11(14-9(5)16)15-7(3)8(4-12-15)10(17)18/h4H,1-3H3,(H,17,18)(H,13,14,16)
InChIKey
SVWPWYBYZOQLLA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnn(c1C)c1nc(C)c(c(=O)[nH]1)C
Isomeric Smiles
c1(n2c(c(cn2)C(=O)O)C)[nH]c(=O)c(c(n1)C)C
Calculated Properties
JChem
Acid pKa
3.244813
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.9480538
LogD (pH = 7.4)
-3.142195
Log P
0.29719853
Molar Refractivity
75.7732
Polarizability
23.36351
Polar Surface Area
96.58
Rotatable Bonds
2
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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