General Information of the Compound
| Compound ID |
CP0650872
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| Compound Name |
(11R,12R)-12-azaniumyl-4-chloro-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5,8-tetraen-5-ium; bis(2,2,2-trifluoroacetate)
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| Structure |
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| Formula |
C20H14ClF9N4O4
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| Molecular Weight |
580.791
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| Canonical SMILES |
N[C@H]1Cn2c(nc3cnc(Cl)cc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C16H12ClF3N4.2C2HF3O2/c17-15-4-14-13(5-22-15)23-16-2-8(12(21)6-24(14)16)7-1-10(19)11(20)3-9(7)18;2*3-2(4,5)1(6)7/h1,3-5,8,12H,2,6,21H2;2*(H,6,7)/t8-,12+;;/m1../s1
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| InChIKey |
PDOJWNLODLVZFW-KHEMJLMASA-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