Geometry & MOs

Info

ID:	133648
PubChem CID:	51569087
Reduced:	NOS3H6C9 (1)
Stoich.:	ABC3D6E9 (1)
Weight, g/mol:	422.139033
ΔH_f, kcal/mol:	64.12
Dipole, Da:	5.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755739
Charge, e:	0

Chem-info

IUPAC name:

3-(2-fluorophenyl)-5-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]-2,6-dioxopyrimidin-4-olate

Drug info:

PubChemData

Smile

CC1=CC=C(S1)/C=C\2/C(=NC(=S)S2)[O-]

DOS

IR

Vibrations