Geometry & MOs

Info

ID:	358497
PubChem CID:	127296093
Reduced:	ON5C22H31 (1)
Stoich.:	AB5C22D31 (1)
Weight, g/mol:	399.252192
ΔH_f, kcal/mol:	11.88
Dipole, Da:	6.04
IP(EA), eV:	-8.96(-0.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-pyrrolidin-1-ylazepane-1-carboxamide

Drug info:

PubChemData

Smile

C1CCN(CC(C1)N2CCCC2)C(=O)NCC3=CC(=CC=C3)CN4C=CC=N4

DOS

IR

Vibrations