Geometry & MOs

Info

ID:	424889
PubChem CID:	135124331
Reduced:	NSO3C10H13 (1)
Stoich.:	ABC3D10E13 (1)
Weight, g/mol:	593.209676
ΔH_f, kcal/mol:	-102.11
Dipole, Da:	7.06
IP(EA), eV:	-9.76(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(4-cyano-2-methylphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-N-pyridin-3-ylprop-2-enamide

Drug info:

PubChemData

Smile

CC1(CNS(=O)(=O)C2=CC=CC=C2O1)C

DOS

IR

Vibrations