Molecule

ID:39226

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₂N₂O₄
Molecular Mass
318.36758
Exact Mass
318.15795719
Charge
0
InChI
InChI=1S/C17H22N2O4/c1-16(2,3)23-15(22)19-17(4,14(20)21)9-11-10-18-13-8-6-5-7-12(11)13/h5-8,10,18H,9H2,1-4H3,(H,19,22)(H,20,21)
InChIKey
LJPMZDOWNYFYCN-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(C(=O)O)(Cc1c[nH]c2c1cccc2)C)OC(C)(C)C
Isomeric Smiles
c1ccc2c(c1)c(c[nH]2)CC(C)(C(=O)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
4.1258163
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.7121121
LogD (pH = 7.4)
0.018707143
Log P
3.1012404
Molar Refractivity
85.7891
Polarizability
34.51262
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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