Geometry & MOs

Info

ID:	193176
PubChem CID:	78353278
Reduced:	N3O7H22C23 (1)
Stoich.:	A3B7C22D23 (1)
Weight, g/mol:	222.057532
ΔH_f, kcal/mol:	-194.78
Dipole, Da:	4.34
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754511
Charge, e:	0

Chem-info

IUPAC name:

6-amino-1-pyridin-2-yl-2-sulfanylidene-1,3-diazinan-4-one

Drug info:

PubChemData

Smile

CN1C(=O)C(C(=[N+](C1=O)CC2=CC=CC=C2)N)C(=O)COC(=O)C3COC4=CC=CC=C4O3

DOS

IR

Vibrations