Geometry & MOs

Info

ID:	424604
PubChem CID:	135123293
Reduced:	NO2S2C7H7 (1)
Stoich.:	AB2C2D7E7 (1)
Weight, g/mol:	583.165618
ΔH_f, kcal/mol:	-31.64
Dipole, Da:	3.52
IP(EA), eV:	-9.86(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-chloro-3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid

Drug info:

PubChemData

Smile

C1=CC=NC(=C1)C(=O)S.C(=O)S

DOS

IR

Vibrations