2-[(3S,4R)-4-{[(3-Bromo-4-Chloro-5-Methyl-1H-Pyrrol-2-Yl)Carbonyl]Amino}-3-Methoxy-1-Piperidinyl]-4-(1-Methyl-1H-1,2,4-Triazol-5-Yl)-1,3-Thiazole-5-Carboxylic Acid

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Properties Simple | Detailed

Formula C19H21BrClN7O4S
IUPAC Name 2-[(1s,3s,4r)-4-[(3-bromo-4-chloro-5-methyl-pyrrol-1-ium-3-ide-2-carbonyl)amino]-3-methoxy-1-piperidyl]-4-(2-methyl-1-aza-2-azonia-4-azanidacyclopenta-2,5-dien-3-yl)thiazole-5-carboxylic acid
Molecular Mass 558.837 g·mol−1
Heat of Formation -289.2 ± 16.7 kJ·mol−1
Dipole Moment 9.36 ± 1.08 D
Volume 566.23 Å 3
Surface Area 436.57 Å 2
HOMO Energy -9.01 ± 0.55 eV
LUMO Energy 1.76 ± eV
Point Group Symmetry C1
InChIKey IXOKPDRRYHAGRW-ZJUUUORDSA-N
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Elements C Cl H O N S Br