Molecule

ID:85152

General Information
Structure
Molecular Formula
C₂₆H₃₅N₃O₁₇
Molecular Mass
661.566
Exact Mass
661.19664668
Charge
0
InChI
InChI=1S/C26H35N3O17/c1-10(30)37-8-17-20(21(40-13(4)33)23(42-15(6)35)25(44-17)28-29-27)46-26-24(43-16(7)36)22(41-14(5)34)19(39-12(3)32)18(45-26)9-38-11(2)31/h17-26H,8-9H2,1-7H3/t17-,18+,19+,20-,21+,22-,23-,24-,25-,26-/m0/s1
InChIKey
JFCQZWVIHHPJTD-IZSFWOEGSA-N
Canonic Smiles
[N-]=[N+]=N[C@H]1O[C@@H](COC(=O)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
Isomeric Smiles
O1[C@H]([C@H]([C@H]([C@@H]([C@H]1COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)O[C@@H]1[C@H]([C@H](OC(=O)C)[C@H](O[C@H]1COC(=O)C)N=[N+]=[N-])OC(=O)C
Calculated Properties
JChem
Acid pKa
4.498334
H Acceptors
12
H Donor
0
LogD (pH = 5.5)
-0.89754087
LogD (pH = 7.4)
-0.9090349
Log P
-0.79515254
Molar Refractivity
138.6897
Polarizability
57.636086
Polar Surface Area
241.22
Rotatable Bonds
19
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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