Molecule

ID:72280

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₃
Molecular Mass
248.27774
Exact Mass
248.11609238
Charge
0
InChI
InChI=1S/C13H16N2O3/c16-12(17)7-10-14-8-4-9-15(13(14)18)11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,16,17)
InChIKey
GRIBIHYMHORBMY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCN1CCCN(C1=O)c1ccccc1
Isomeric Smiles
C1(=O)N(c2ccccc2)CCCN1CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.2821383
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.44902068
LogD (pH = 7.4)
-2.183666
Log P
0.7922597
Molar Refractivity
66.1874
Polarizability
25.364422
Polar Surface Area
60.85
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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