Geometry & MOs

Info

ID:	133286
PubChem CID:	51504367
Reduced:	SF2N4O4H17C20 (1)
Stoich.:	AB2C4D4E17F20 (1)
Weight, g/mol:	429.078814
ΔH_f, kcal/mol:	-139.44
Dipole, Da:	3.58
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.028821
Charge, e:	-1

Chem-info

IUPAC name:

3-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-[(4-ethoxyphenyl)methyl]-1,2,4-triazin-5-olate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CC2=C(N=C(N=N2)SCC(=O)NC3=CC=C(C=C3)OC(F)F)[O-]

DOS

IR

Vibrations