Molecule

ID:23684

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₄
Molecular Mass
262.26126
Exact Mass
262.09535694
Charge
0
InChI
InChI=1S/C13H14N2O4/c1-2-11(16)14-9-3-5-10(6-4-9)15-12(17)7-8-13(18)19/h3-8H,2H2,1H3,(H,14,16)(H,15,17)(H,18,19)/b8-7+
InChIKey
YNVCXVONGMHDMV-BQYQJAHWSA-N
Canonic Smiles
CCC(=O)Nc1ccc(cc1)NC(=O)/C=C/C(=O)O
Isomeric Smiles
C(=O)(/C=C/C(=O)O)Nc1ccc(NC(=O)CC)cc1
Calculated Properties
JChem
Acid pKa
3.3105168
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.8412414
LogD (pH = 7.4)
-2.0922196
Log P
1.3316338
Molar Refractivity
72.3742
Polarizability
25.938871
Polar Surface Area
95.5
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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