Molecule

ID:80542

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₂O₃
Molecular Mass
260.28844
Exact Mass
260.11609238
Charge
0
InChI
InChI=1S/C14H16N2O3/c17-11-15-13-6-8-16(9-7-13)14(18)19-10-12-4-2-1-3-5-12/h1-5,13H,6-10H2
InChIKey
JBQXPARAPVCGFW-UHFFFAOYSA-N
Canonic Smiles
O=C=NC1CCN(CC1)C(=O)OCc1ccccc1
Isomeric Smiles
N1(C(=O)OCc2ccccc2)CCC(N=C=O)CC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.5548452
LogD (pH = 7.4)
1.5548452
Log P
1.5548452
Molar Refractivity
69.2967
Polarizability
26.74719
Polar Surface Area
58.97
Rotatable Bonds
4
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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