General Information of the Compound
| Compound ID |
CP0575570
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| Compound Name |
3-[(1S,3S)-6-chloro-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]-5-fluorobenzonitrile
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| Structure |
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| Formula |
C17H14ClFN2O
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| Molecular Weight |
316.763
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| Canonical SMILES |
OC[C@@H]1Cc2cc(Cl)ccc2[C@@H](N1)c1cc(F)cc(c1)C#N
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| InChI |
InChI=1S/C17H14ClFN2O/c18-13-1-2-16-11(5-13)7-15(9-22)21-17(16)12-3-10(8-20)4-14(19)6-12/h1-6,15,17,21-22H,7,9H2/t15-,17-/m0/s1
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| InChIKey |
FOCXMVHYNSFKMQ-RDJZCZTQSA-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