Molecule

ID:101629

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₄O₃
Molecular Mass
260.24868
Exact Mass
260.09094026
Charge
0
InChI
InChI=1S/C12H12N4O3/c1-15-11(17)9(10(13)14-19)7-16(12(15)18)8-5-3-2-4-6-8/h2-7,19H,1H3,(H2,13,14)
InChIKey
XCIUMEGGMGUOBC-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/c1cn(c2ccccc2)c(=O)n(c1=O)C)\N
Isomeric Smiles
n1(c(=O)n(cc(c1=O)/C(=N/O)/N)c1ccccc1)C
Calculated Properties
JChem
Acid pKa
9.617923
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.096740454
LogD (pH = 7.4)
0.09435237
Log P
0.096966505
Molar Refractivity
67.3806
Polarizability
25.429758
Polar Surface Area
99.23
Rotatable Bonds
2
Lipinski's Rule of Five
true
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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