Molecule

ID:10834

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₂
Molecular Mass
218.25176
Exact Mass
218.1055277
Charge
0
InChI
InChI=1S/C12H14N2O2/c15-11-8-13-9-12(16)14(11)7-6-10-4-2-1-3-5-10/h1-5,13H,6-9H2
InChIKey
XBHWPKXZICRGPT-UHFFFAOYSA-N
Canonic Smiles
O=C1CNCC(=O)N1CCc1ccccc1
Isomeric Smiles
N1(C(=O)CNCC1=O)CCc1ccccc1
Calculated Properties
JChem
Acid pKa
18.953747
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.379214
LogD (pH = 7.4)
0.4045768
Log P
0.40490994
Molar Refractivity
59.8713
Polarizability
23.456509
Polar Surface Area
49.41
Rotatable Bonds
3
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
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Molecule Details
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References
Bioactivity
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