Molecule

ID:43873

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₂
Molecular Mass
204.22518
Exact Mass
204.08987763
Charge
0
InChI
InChI=1S/C11H12N2O2/c14-7-9-6-10(15)12-13-11(9)8-4-2-1-3-5-8/h1-5,9,14H,6-7H2,(H,12,15)
InChIKey
UAYIYEKRCXWKAR-UHFFFAOYSA-N
Canonic Smiles
OCC1CC(=O)NN=C1c1ccccc1
Isomeric Smiles
N1=C(C(CC(=O)N1)CO)c1ccccc1
Calculated Properties
JChem
Acid pKa
11.781191
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.26448324
LogD (pH = 7.4)
0.26451248
Log P
0.26452905
Molar Refractivity
55.9826
Polarizability
21.357853
Polar Surface Area
61.69
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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