Geometry & MOs

Info

ID:	166362
PubChem CID:	74677074
Reduced:	N2O2C11H13 (1)
Stoich.:	A2B2C11D13 (1)
Weight, g/mol:	500.221917
ΔH_f, kcal/mol:	-22.74
Dipole, Da:	10.6
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.805759
Charge, e:	1

Chem-info

IUPAC name:

[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]-[4-(oxolan-2-ylmethyl)piperazin-4-ium-1-yl]methanone

Drug info:

PubChemData

Smile

C1CC2=[N+](C1)C3C=C(C=CC3N2)C(=O)O

DOS

IR

Vibrations