Geometry & MOs

Info

ID:	306749
PubChem CID:	125237187
Reduced:	SN2O2C18H26 (1)
Stoich.:	AB2C2D18E26 (1)
Weight, g/mol:	396.127441
ΔH_f, kcal/mol:	-58.68
Dipole, Da:	3.79
IP(EA), eV:	-8.54(0.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3aS,8aR)-2-[(3-chlorophenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-cyclobutylmethanone

Drug info:

PubChemData

Smile

CC1=CC=C(S1)CN2CC[C@H]3[C@@H](C2)[C@H](CCO3)C(=O)NC4CC4

DOS

IR

Vibrations