Molecule

ID:68612

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₂N₂O₆
Molecular Mass
338.35568
Exact Mass
338.14778643
Charge
0
InChI
InChI=1S/C16H22N2O6/c1-16(2,3)24-14(21)17-9-12(13(19)20)18-15(22)23-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,18,22)(H,19,20)/t12-/m0/s1
InChIKey
WJKGPJRAGHSOLM-LBPRGKRZSA-N
Canonic Smiles
O=C(N[C@H](C(=O)O)CNC(=O)OC(C)(C)C)OCc1ccccc1
Isomeric Smiles
C(=O)([C@H](CNC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)O
Calculated Properties
JChem
Acid pKa
3.7620308
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.18333094
LogD (pH = 7.4)
-1.3572036
Log P
1.9222052
Molar Refractivity
84.2515
Polarizability
33.165592
Polar Surface Area
113.96
Rotatable Bonds
9
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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