General Information of the Compound
| Compound ID |
CP0422805
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| Compound Name |
(3S,4R)-3-Hydroxy-2,2-dimethyl-4-(3-oxo-3H-benzo[d]-isoxazol-2-yl)-chroman-6-carbonitrile
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| Structure |
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| Formula |
C19H16N2O4
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| Molecular Weight |
336.347
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| Canonical SMILES |
CC1(C)Oc2ccc(cc2[C@H]([C@@H]1O)n1oc2ccccc2c1=O)C#N
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| InChI |
InChI=1S/C19H16N2O4/c1-19(2)17(22)16(13-9-11(10-20)7-8-14(13)24-19)21-18(23)12-5-3-4-6-15(12)25-21/h3-9,16-17,22H,1-2H3/t16-,17+/m1/s1
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| InChIKey |
NNVCFIGIVUSVNP-SJORKVTESA-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