Molecule

ID:92579

General Information
Structure
Molecular Formula
C₂₁H₂₃N₃O₉
Molecular Mass
461.42202
Exact Mass
461.14342933
Charge
0
InChI
InChI=1S/C21H23N3O9/c22-24-23-11-4-1-10(2-5-11)3-6-13(27)17-14(28)7-12(26)8-15(17)32-21-20(31)19(30)18(29)16(9-25)33-21/h1-2,4-5,7-8,16,18-21,25-26,28-31H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
InChIKey
AXCDEMZKQHNYNE-QNDFHXLGSA-N
Canonic Smiles
[N-]=[N+]=Nc1ccc(cc1)CCC(=O)c1c(O)cc(cc1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O
Isomeric Smiles
OC[C@H]1O[C@@H](Oc2c(C(=O)CCc3ccc(cc3)N=[N+]=[N-])c(O)cc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
Calculated Properties
JChem
Acid pKa
7.901947
H Acceptors
11
H Donor
6
LogD (pH = 5.5)
1.5856563
LogD (pH = 7.4)
1.4694418
Log P
1.7014073
Molar Refractivity
114.1584
Polarizability
43.342953
Polar Surface Area
186.34
Rotatable Bonds
8
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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