General Information of the Compound
| Compound ID |
CP0446185
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| Compound Name |
[6-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]pyridin-3-yl]methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
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| Structure |
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| Formula |
C31H28N6O9S
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| Molecular Weight |
660.665
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| Canonical SMILES |
Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2ccc(OCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)nc2)cc1
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| InChI |
InChI=1S/C31H28N6O9S/c32-25-8-4-5-9-26(25)35-28(38)23-13-10-21(11-14-23)18-34-31(39)45-20-22-12-15-27(33-19-22)43-16-17-44-29-30(37(40)46-36-29)47(41,42)24-6-2-1-3-7-24/h1-15,19H,16-18,20,32H2,(H,34,39)(H,35,38)
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| InChIKey |
CEULGBOLQRVNEE-UHFFFAOYSA-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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