Geometry & MOs

Info

ID:	166880
PubChem CID:	74748270
Reduced:	ClO2N5C25H25 (1)
Stoich.:	AB2C5D25E25 (1)
Weight, g/mol:	486.206267
ΔH_f, kcal/mol:	53.98
Dipole, Da:	9.95
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.084617
Charge, e:	1

Chem-info

IUPAC name:

2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide

Drug info:

PubChemData

Smile

CC[NH+]1C=C2C(=NN(C2=O)C3=CC=CC=C3)C(=C1)C(=O)N4CCN(CC4)C5=CC=CC=C5Cl

DOS

IR

Vibrations