Molecule

ID:39207

General Information
Structure
Molecular Formula
C₁₇H₂₂N₂O₄
Molecular Mass
318.36758
Exact Mass
318.15795719
Charge
0
InChI
InChI=1S/C17H22N2O4/c1-10-6-5-7-12-14(10)11(9-18-12)8-13(15(20)21)19-16(22)23-17(2,3)4/h5-7,9,13,18H,8H2,1-4H3,(H,19,22)(H,20,21)
InChIKey
JEWGAIHROWITPG-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NC(C(=O)O)Cc1c[nH]c2c1c(C)ccc2
Isomeric Smiles
c1ccc2c(c1C)c(c[nH]2)CC(C(=O)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
4.1887417
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.8525497
LogD (pH = 7.4)
0.14081056
Log P
3.1818957
Molar Refractivity
86.117
Polarizability
34.435375
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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