Molecule

ID:39222

General Information
Structure
Molecular Formula
C₁₇H₂₂N₂O₄
Molecular Mass
318.36758
Exact Mass
318.15795719
Charge
0
InChI
InChI=1S/C17H22N2O4/c1-10-5-6-12-11(9-18-13(12)7-10)8-14(15(20)21)19-16(22)23-17(2,3)4/h5-7,9,14,18H,8H2,1-4H3,(H,19,22)(H,20,21)
InChIKey
URCBNXYBBPLKFU-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NC(C(=O)O)Cc1c[nH]c2c1ccc(c2)C
Isomeric Smiles
c1c(cc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)OC(C)(C)C)C
Calculated Properties
JChem
Acid pKa
4.1816807
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.8458577
LogD (pH = 7.4)
0.13605846
Log P
3.1818957
Molar Refractivity
86.117
Polarizability
34.434547
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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