Geometry & MOs

Info

ID:	134154
PubChem CID:	51654501
Reduced:	O4N5C23H36 (1)
Stoich.:	A4B5C23D36 (1)
Weight, g/mol:	403.180387
ΔH_f, kcal/mol:	-117.43
Dipole, Da:	6.5
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754426
Charge, e:	1

Chem-info

IUPAC name:

2-[(3-butyl-4,5-dimethyl-1H-imidazol-3-ium-2-yl)sulfanyl]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)OC)NC(=O)CN2CCN(CC2)CC3CC(=O)N4CCCCC4[NH2+]3

DOS

IR

Vibrations