Geometry & MOs

Info

ID:	173424
PubChem CID:	75637053
Reduced:	N3O6H14C19 (1)
Stoich.:	A3B6C14D19 (1)
Weight, g/mol:	431.10697
ΔH_f, kcal/mol:	-29.38
Dipole, Da:	9.83
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.793709
Charge, e:	0

Chem-info

IUPAC name:

10-(4-iodocyclohexyl)-1,4a,5,5a,6,7,8,9,9a,10a-decahydropyrimido[4,5-b]quinoline-2,4-dione

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)[N+](=O)[O-])C=C2C(=NC(=O)N(C2=O)CC3=CC=CC=C3)[O-]

DOS

IR

Vibrations