General Information of the Compound
| Compound ID |
CP0374104
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| Compound Name |
(3S,4R)-4-[5-(4-Chloro-phenyl)-pyrazol-1-yl]-3-hydroxy-2,2-dimethyl-chroman-6-carbonitrile
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| Structure |
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| Formula |
C21H18ClN3O2
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| Molecular Weight |
379.847
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| Canonical SMILES |
CC1(C)Oc2ccc(cc2[C@H]([C@@H]1O)n1nccc1-c1ccc(Cl)cc1)C#N
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| InChI |
InChI=1S/C21H18ClN3O2/c1-21(2)20(26)19(16-11-13(12-23)3-8-18(16)27-21)25-17(9-10-24-25)14-4-6-15(22)7-5-14/h3-11,19-20,26H,1-2H3/t19-,20+/m1/s1
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| InChIKey |
VVLMJNPROXTXFT-UXHICEINSA-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