Geometry & MOs

Info

ID:	37774
PubChem CID:	8024257
Reduced:	SN2H7C10 (2)
Stoich.:	AB2C7D10 (2)
Weight, g/mol:	396.168522
ΔH_f, kcal/mol:	155.61
Dipole, Da:	6.36
IP(EA), eV:	-8.51(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N2C(=CC(=N2)C3=CC=CS3)N4C5=CC=CC=C5NC4=S

DOS

IR

Vibrations