General Information of the Compound
| Compound ID |
CP0468168
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(+/-)-threo-N-(o-Azido-benzyl)-3-iodomethylphenidate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C21H23IN4O2
|
||||||||||||||||||
| Molecular Weight |
490.345
|
||||||||||||||||||
| Canonical SMILES |
COC(=O)[C@@H]([C@H]1CCCCN1Cc1ccccc1N=[N+]=[N-])c1cccc(I)c1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C21H23IN4O2/c1-28-21(27)20(15-8-6-9-17(22)13-15)19-11-4-5-12-26(19)14-16-7-2-3-10-18(16)24-25-23/h2-3,6-10,13,19-20H,4-5,11-12,14H2,1H3/t19-,20-/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
KZDQUVCATILJRB-WOJBJXKFSA-N
|
||||||||||||||||||
| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
|
|---|
Table of Molecular Bioactivities Related to the Compound