Geometry & MOs

Info

ID:	44633
PubChem CID:	10504555
Reduced:	SN2O5C25H30 (1)
Stoich.:	AB2C5D25E30 (1)
Weight, g/mol:	470.268176
ΔH_f, kcal/mol:	-126.57
Dipole, Da:	6.42
IP(EA), eV:	-8.97(-0.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1-methyl-6,7-dihydropyrrolo[3,2-c]azepine-4,8-dione

Drug info:

PubChemData

Smile

CC1([C@@H]2CC[C@]13CS(=O)(=O)N([C@@H]3C2)C(=O)[C@H]4C[C@@H](N(O4)CC5=CC=CC=C5)C6=CC=CO6)C

DOS

IR

Vibrations