Molecule

ID:31944

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₄O
Molecular Mass
244.29234
Exact Mass
244.13241115
Charge
0
InChI
InChI=1S/C13H16N4O/c1-8-11(9(2)17-16-8)12(15-13(14)18)10-6-4-3-5-7-10/h3-7,12H,1-2H3,(H,16,17)(H3,14,15,18)
InChIKey
MHGZYJCSJAGEDM-UHFFFAOYSA-N
Canonic Smiles
NC(=O)NC(c1c(C)n[nH]c1C)c1ccccc1
Isomeric Smiles
c1(C(NC(=O)N)c2ccccc2)c([nH]nc1C)C
Calculated Properties
JChem
Acid pKa
14.552301
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
1.0011239
LogD (pH = 7.4)
1.0036389
Log P
1.003671
Molar Refractivity
70.3633
Polarizability
26.275068
Polar Surface Area
83.8
Rotatable Bonds
3
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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