Geometry & MOs

Info

ID:	192626
PubChem CID:	78292895
Reduced:	N4O4H17C18 (1)
Stoich.:	A4B4C17D18 (1)
Weight, g/mol:	310.015007
ΔH_f, kcal/mol:	-76.97
Dipole, Da:	2.22
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.761087
Charge, e:	1

Chem-info

IUPAC name:

7,8-dichloro-1,3-dimethyl-4aH-pyrimido[4,5-b]quinolin-1-ium-2,4-dione

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=NC3=C(O2)C4C(=[N+](C(=O)N(C4=O)C)C)N(C3=O)C

DOS

IR

Vibrations