Molecule

ID:70320

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₆N₂O₇
Molecular Mass
430.45104
Exact Mass
430.17400118
Charge
0
InChI
InChI=1S/C18H20N2O.C4H6O6/c19-17(21)18(16-11-12-20-13-16,14-7-3-1-4-8-14)15-9-5-2-6-10-15;5-1(3(7)8)2(6)4(9)10/h1-10,16,20H,11-13H2,(H2,19,21);1-2,5-6H,(H,7,8)(H,9,10)/t16-;1-,2-/m11/s1
InChIKey
HRXFENQYWZZQMX-NUFNRNBZSA-N
Canonic Smiles
NC(=O)C(c1ccccc1)(c1ccccc1)[C@H]1CNCC1.OC(=O)[C@@H]([C@H](C(=O)O)O)O
Isomeric Smiles
C(=O)(C([C@H]1CNCC1)(c1ccccc1)c1ccccc1)N.C(=O)([C@@H]([C@H](C(=O)O)O)O)O
Calculated Properties
JChem
Acid pKa
16.296299
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.97751963
LogD (pH = 7.4)
-0.8098724
Log P
2.2618847
Molar Refractivity
83.9396
Polarizability
33.00117
Polar Surface Area
55.12
Rotatable Bonds
7
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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