Geometry & MOs

Info

ID:	168243
PubChem CID:	74940266
Reduced:	SN2O3H9C12 (1)
Stoich.:	AB2C3D9E12 (1)
Weight, g/mol:	420.179755
ΔH_f, kcal/mol:	-15.52
Dipole, Da:	2.61
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753619
Charge, e:	0

Chem-info

IUPAC name:

3-[(4-methoxyphenyl)methyl]-2,6-dioxo-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)-1,3-diazinan-4-olate

Drug info:

PubChemData

Smile

COC1=CC=CC=C1C=C2C(=O)NC(=S)N=C2[O-]

DOS

IR

Vibrations