Molecule
ID:121678
General Information
Molecular Formula
C₁₇H₂₂N₂O₆
Molecular Mass
350.36638
Exact Mass
350.14778643
Charge
0
InChI
InChI=1S/C17H22N2O6/c1-2-24-16(23)18-7-4-10(5-8-18)19-9-17-6-3-11(25-17)12(15(21)22)13(17)14(19)20/h3,6,10-13H,2,4-5,7-9H2,1H3,(H,21,22)/t11-,12?,13?,17-/m1/s1
InChIKey
LAQBVXSPDDEIAL-GUOZAKBUSA-N
Canonic Smiles
CCOC(=O)N1CCC(CC1)N1C[C@@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)O
Isomeric Smiles
C12C(=O)N(C[C@]31O[C@H](C2C(=O)O)C=C3)C1CCN(C(=O)OCC)CC1
Calculated Properties
JChem
Acid pKa
4.131542
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.9983484
LogD (pH = 7.4)
-3.6935189
Log P
-0.6146714
Molar Refractivity
86.046
Polarizability
33.37392
Polar Surface Area
96.38
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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