Geometry & MOs

Info

ID:

179437

PubChem CID:

76483164

Reduced:

S2N6O13C35H40 (1)

Stoich.:

A2B6C13D35E40 (1)

Weight, g/mol:

436.166808

ΔHf, kcal/mol:

-342.04

Dipole, Da:

11.18

IP(EA), eV:

 -8.96(-1.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1,5-dioxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylic acid

Drug info:

PubChemData

Smile

CC1C2C(C(=O)N2C(=C1SC3CC(N(C3)C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-])C(C(=O)N(C(C)O)C(=O)N)SC)C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-])C(C)O

DOS

IR

Vibrations