Molecule

ID:36995

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃O₂
Molecular Mass
229.23464
Exact Mass
229.08512661
Charge
0
InChI
InChI=1S/C12H11N3O2/c13-11(17)7-15-6-10(8-16)12(14-15)9-4-2-1-3-5-9/h1-6,8H,7H2,(H2,13,17)
InChIKey
WTVSOMUTWDVYDV-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cn(nc1c1ccccc1)CC(=O)N
Isomeric Smiles
n1(cc(c(n1)c1ccccc1)C=O)CC(=O)N
Calculated Properties
JChem
Acid pKa
15.647488
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.81770253
LogD (pH = 7.4)
0.81772435
Log P
0.8177246
Molar Refractivity
74.2164
Polarizability
24.873232
Polar Surface Area
77.98
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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