Geometry & MOs

Info

ID:	194102
PubChem CID:	78483839
Reduced:	O3N4C20H25 (1)
Stoich.:	A3B4C20D25 (1)
Weight, g/mol:	395.17193
ΔH_f, kcal/mol:	-69.52
Dipole, Da:	7.62
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.175986
Charge, e:	1

Chem-info

IUPAC name:

6-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-[1,3]dioxolo[4,5-g]quinolin-5-ium-7-carbonitrile

Drug info:

PubChemData

Smile

CCOC1=CC2=CC(=C([NH+]=C2C=C1)NCCCNC(=O)C3CCCO3)C#N

DOS

IR

Vibrations