Molecule

ID:57666

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₃
Molecular Mass
250.29362
Exact Mass
250.13174245
Charge
0
InChI
InChI=1S/C13H18N2O3/c1-3-10(8-16)14-12(17)13(18)15-11-6-4-9(2)5-7-11/h4-7,10,16H,3,8H2,1-2H3,(H,14,17)(H,15,18)
InChIKey
AZHSCRIVDIKZOF-UHFFFAOYSA-N
Canonic Smiles
CCC(NC(=O)C(=O)Nc1ccc(cc1)C)CO
Isomeric Smiles
C(=O)(C(=O)NC(CO)CC)Nc1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
11.413302
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.3497001
LogD (pH = 7.4)
1.349661
Log P
1.3497006
Molar Refractivity
69.7111
Polarizability
26.184484
Polar Surface Area
78.43
Rotatable Bonds
5
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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