Geometry & MOs

Info

ID:	173900
PubChem CID:	75695904
Reduced:	ON2C8H9 (3)
Stoich.:	AB2C8D9 (3)
Weight, g/mol:	345.229051
ΔH_f, kcal/mol:	31.82
Dipole, Da:	5.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.951866
Charge, e:	1

Chem-info

IUPAC name:

N-benzyl-3-(1,6-dimethyl-5-oxo-1,2,3,4,5a,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-1-ium-2-yl)propanamide

Drug info:

PubChemData

Smile

CN1C=C(C2=CC=CC=C21)C[NH+]3CCCC3C4=NC(=NO4)C5=CN=C(C=C5)NC(=O)COC

DOS

IR

Vibrations