Geometry & MOs

Info

ID:	437346
PubChem CID:	135226155
Reduced:	N2O4C29H37 (1)
Stoich.:	A2B4C29D37 (1)
Weight, g/mol:	379.165782
ΔH_f, kcal/mol:	-161.81
Dipole, Da:	6.7
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.965812
Charge, e:	1

Chem-info

IUPAC name:

4-[3-(1-methylpyridin-1-ium-4-yl)-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-9-yl]butanoic acid

Drug info:

PubChemData

Smile

CC1CC(N(C2=C1C=C3C=C(C(=O)OC3=C2)C4=C[N+](=CC=C4)C)CCCC(=O)OC(C)(C)C)(C)C

DOS

IR

Vibrations