Molecule

ID:72801

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₄N₂O₉
Molecular Mass
460.43396
Exact Mass
460.14818036
Charge
0
InChI
InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-28,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1
InChIKey
JLGOGFIHBRJQHY-PXOLEDIWSA-N
Canonic Smiles
CN([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2([C@H]1[C@@H](O)[C@H]1C(=C(O)c3c([C@@]1(C)O)cccc3O)C2=O)O)O)C
Isomeric Smiles
C1(=C([C@H]([C@H]2[C@@](C1=O)(C(=O)C1=C(c3c([C@]([C@H]1[C@@H]2O)(O)C)cccc3O)O)O)N(C)C)O)C(=O)N
Calculated Properties
JChem
Acid pKa
0.2717006
H Acceptors
10
H Donor
7
LogD (pH = 5.5)
-4.791391
LogD (pH = 7.4)
-5.624763
Log P
-4.764702
Molar Refractivity
115.3049
Polarizability
43.96009
Polar Surface Area
201.85
Rotatable Bonds
2
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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