Geometry & MOs

Info

ID:	166476
PubChem CID:	74695669
Reduced:	FN2O5C22H24 (1)
Stoich.:	AB2C5D22E24 (1)
Weight, g/mol:	225.032046
ΔH_f, kcal/mol:	-161.96
Dipole, Da:	6.8
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.759388
Charge, e:	0

Chem-info

IUPAC name:

3-ethylsulfanyl-8aH-pyrimido[4,5-e][1,2,4]triazine-6,8-dione

Drug info:

PubChemData

Smile

CC1=CC=C(O1)C2C(=C(C3=CC=C(C=C3)F)O)C(=O)C(=O)N2CC[NH+]4CCOCC4

DOS

IR

Vibrations