General Information of the Compound
| Compound ID |
CP0403044
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| Compound Name |
(+/-)-threo-N-(m-Azido-benzyl)-3-iodomethylphenidate
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| Structure |
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| Formula |
C21H23IN4O2
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| Molecular Weight |
490.345
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| Canonical SMILES |
COC(=O)[C@@H]([C@H]1CCCCN1Cc1cccc(c1)N=[N+]=[N-])c1cccc(I)c1
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| InChI |
InChI=1S/C21H23IN4O2/c1-28-21(27)20(16-7-5-8-17(22)13-16)19-10-2-3-11-26(19)14-15-6-4-9-18(12-15)24-25-23/h4-9,12-13,19-20H,2-3,10-11,14H2,1H3/t19-,20-/m1/s1
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| InChIKey |
IZDPHHLEXGFTPC-WOJBJXKFSA-N
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| 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
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Map of Molecular Bioactivity Related to the Compound
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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 |
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Table of Molecular Bioactivities Related to the Compound