General Information of the Compound
| Compound ID |
CP0374094
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| Compound Name |
(3S,4R)-3-Hydroxy-2,2-dimethyl-4-(5-nitrobenzothiazol-2-ylamino)-chroman-6-carbonitrile
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| Structure |
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| Formula |
C19H16N4O4S
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| Molecular Weight |
396.428
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| Canonical SMILES |
CC1(C)Oc2ccc(cc2[C@@H](Sc2nc3ccc(cc3[nH]2)[N+]([O-])=O)[C@@H]1O)C#N
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| InChI |
InChI=1S/C19H16N4O4S/c1-19(2)17(24)16(12-7-10(9-20)3-6-15(12)27-19)28-18-21-13-5-4-11(23(25)26)8-14(13)22-18/h3-8,16-17,24H,1-2H3,(H,21,22)/t16-,17+/m1/s1
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| InChIKey |
PQLATSQMZROFFS-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