Molecule

ID:38089

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₄
Molecular Mass
262.26126
Exact Mass
262.09535694
Charge
0
InChI
InChI=1S/C13H14N2O4/c1-8(16)14-10-3-2-4-11(6-10)15-7-9(13(18)19)5-12(15)17/h2-4,6,9H,5,7H2,1H3,(H,14,16)(H,18,19)
InChIKey
OVXNWCDBBHPXID-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1cccc(c1)N1CC(CC1=O)C(=O)O
Isomeric Smiles
N1(C(=O)CC(C1)C(=O)O)c1cc(NC(=O)C)ccc1
Calculated Properties
JChem
Acid pKa
3.7601838
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.8222712
LogD (pH = 7.4)
-3.3618286
Log P
-0.081612445
Molar Refractivity
67.8811
Polarizability
25.475952
Polar Surface Area
86.71
Rotatable Bonds
3
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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