Geometry & MOs

Info

ID:	132695
PubChem CID:	51402429
Reduced:	FN3O4H19C21 (1)
Stoich.:	AB3C4D19E21 (1)
Weight, g/mol:	399.06825
ΔH_f, kcal/mol:	-84.08
Dipole, Da:	7.39
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.774347
Charge, e:	-1

Chem-info

IUPAC name:

6-benzyl-3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazin-5-olate

Drug info:

PubChemData

Smile

C1=COC(=C1)C(=O)C2=C(C(=O)N([C@H]2C3=CC=C(C=C3)F)CCC[N+]4=CNC=C4)O

DOS

IR

Vibrations