Molecule

ID:58455

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₂O₄
Molecular Mass
276.28784
Exact Mass
276.111007
Charge
0
InChI
InChI=1S/C14H16N2O4/c1-9(17)15-5-4-10-7-16-13-3-2-11(6-12(10)13)20-8-14(18)19/h2-3,6-7,16H,4-5,8H2,1H3,(H,15,17)(H,18,19)
InChIKey
KNAACSRGEOSADH-UHFFFAOYSA-N
Canonic Smiles
CC(=O)NCCc1c[nH]c2c1cc(OCC(=O)O)cc2
Isomeric Smiles
c1(ccc2[nH]cc(c2c1)CCNC(=O)C)OCC(=O)O
Calculated Properties
JChem
Acid pKa
3.9020157
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.97816247
LogD (pH = 7.4)
-2.5869558
Log P
0.6255961
Molar Refractivity
72.3645
Polarizability
28.97938
Polar Surface Area
91.42
Rotatable Bonds
6
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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