Structure details of probe TP-021 and control TP-021n
| TP-021 | TP-021n | |
|---|---|---|
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| IUPAC name | 8-(2-chloro-4-nitro-5-(tetrahydro-2H-pyran-4-yloxy)-phenylamino)-2-aza-bicyclo[4.4.0]deca-1(10),6,8-trien-3-one | 3-chloro-4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]benzonitrile |
| Molecular weight | 417.84 g/mol | 284.70 g/mol |
| SMILES | C1COCCC1Oc1cc(c(cc1[N+]([O-])=O)[Cl])Nc1ccc2c(CCC(N2)=O)c1 | C(c1ccc(c(c1)[Cl])Nc1ccc2c(c1)NC(N2)=O)#N |
| InChi | InChI=1S/C20H20ClN3O5/c21-15-10-18(24(26)27)19(29-14-5-7-28-8-6-14)11-17(15)22-13-2-3-16-12(9-13)1-4-20(25)23-16/h2-3,9-11,14,22H,1,4-8H2,(H,23,25) | InChI=1S/C14H9ClN4O/c15-10-5-8(7-16)1-3-11(10)17-9-2-4-12-13(6-9)19-14(20)18-12/h1-6,17H,(H2,18,19,20) |
| InChi key | RRELDGDKULRRDM-UHFFFAOYSA-N | BZXKWTWZOMZUEU-UHFFFAOYSA-N |
| Molecular formular | C20H20ClN3O5 | C14H9ClN4O |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 5 | 3 |
| Number of hydrogen bond acceptors | 8 | 3 |
| Number of hydrogen bond donors | 2 | 3 |