Geometry & MOs

Info

ID:	193318
PubChem CID:	78375395
Reduced:	SO3N4C19H27 (1)
Stoich.:	AB3C4D19E27 (1)
Weight, g/mol:	280.039202
ΔH_f, kcal/mol:	-64.84
Dipole, Da:	13.83
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.946957
Charge, e:	-1

Chem-info

IUPAC name:

2-[(3,5-dioxo-1,2,4-triazinan-6-yl)sulfanylmethyl]benzoate

Drug info:

PubChemData

Smile

CC[NH+]1CCCC1CNC(=O)C2=CC3=NC(=S)N(C(=O)C3C=C2)CCOC

DOS

IR

Vibrations