Molecule

ID:136915

General Information
Structure
MolImage
Molecular Formula
C₁₈H₃₁N₃O₈Si
Molecular Mass
445.53954
Exact Mass
445.1880415
Charge
0
InChI
InChI=1S/C18H31N3O8Si/c1-10(22)25-9-13-15(26-11(2)23)16(27-12(3)24)14(20-21-19)17(28-13)29-30(7,8)18(4,5)6/h13-17H,9H2,1-8H3/t13-,14-,15-,16-,17+/m1/s1
InChIKey
IFAXCGVPFHELQE-HHARLNAUSA-N
Canonic Smiles
[N-]=[N+]=N[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)COC(=O)C)O[Si](C(C)(C)C)(C)C
Isomeric Smiles
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[Si](C)(C)C(C)(C)C)N=[N+]=[N-])OC(=O)C)OC(=O)C
Calculated Properties
JChem
Acid pKa
12.86783
H Acceptors
7
H Donor
0
LogD (pH = 5.5)
1.6123999
LogD (pH = 7.4)
1.6123985
Log P
1.6725
Molar Refractivity
99.5185
Polarizability
42.281425
Polar Surface Area
126.79
Rotatable Bonds
11
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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