General Information of the Compound
| Compound ID |
CP0554633
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| Compound Name |
US9333195, 114
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| Structure |
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| Formula |
C31H32NO2+
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| Molecular Weight |
450.602
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| Canonical SMILES |
CC1(C(=O)O[C@H]2C[N+]3(C\C=C\c4ccccc4)CCC2CC3)c2ccccc2-c2ccccc12
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| InChI |
InChI=1S/C31H32NO2/c1-31(27-15-7-5-13-25(27)26-14-6-8-16-28(26)31)30(33)34-29-22-32(20-17-24(29)18-21-32)19-9-12-23-10-3-2-4-11-23/h2-16,24,29H,17-22H2,1H3/q+1/b12-9+/t24?,29-,32?/m0/s1
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| InChIKey |
KYFKPDYXHLIICQ-ZGQLEKGKSA-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