Geometry & MOs

Info

ID:	133190
PubChem CID:	51489452
Reduced:	SF2O3N6H18C20 (1)
Stoich.:	AB2C3D6E18F20 (1)
Weight, g/mol:	366.1181
ΔH_f, kcal/mol:	-35.01
Dipole, Da:	7.74
IP(EA), eV:	-9.19(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[(2-bromo-4-methylanilino)methyl]-7-methyl-1,2,3,6,7,8,9,9a-octahydropyrido[1,2-a]pyrimidin-1-ium-4-one

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)N2C(=NN=N2)SCC3=NC(=NO3)C4=CC(=C(C=C4)OC(F)F)OC)C

DOS

IR

Vibrations