Geometry & MOs

Info

ID:	165724
PubChem CID:	74587118
Reduced:	ClSN2O3C16H16 (1)
Stoich.:	ABC2D3E16F16 (1)
Weight, g/mol:	358.164105
ΔH_f, kcal/mol:	-84.16
Dipole, Da:	3.44
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.758078
Charge, e:	0

Chem-info

IUPAC name:

3-(2-methoxyethyl)-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

CC(C)C(C(=O)[O-])NC(=O)CC1=CSC(=N1)C2=CC(=CC=C2)Cl

DOS

IR

Vibrations