Molecule

ID:82280

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₃
Molecular Mass
248.27774
Exact Mass
248.11609238
Charge
0
InChI
InChI=1S/C13H16N2O3/c1-10(16)14-5-7-15(8-6-14)12-4-2-3-11(9-12)13(17)18/h2-4,9H,5-8H2,1H3,(H,17,18)
InChIKey
GSXWOBXTCGEMEZ-UHFFFAOYSA-N
Canonic Smiles
CC(=O)N1CCN(CC1)c1cccc(c1)C(=O)O
Isomeric Smiles
N1(c2cccc(c2)C(=O)O)CCN(CC1)C(=O)C
Calculated Properties
JChem
Acid pKa
4.7608027
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.0042725224
LogD (pH = 7.4)
-1.779926
Log P
0.8128865
Molar Refractivity
68.0641
Polarizability
25.352858
Polar Surface Area
60.85
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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