Geometry & MOs

Info

ID:	133646
PubChem CID:	51568828
Reduced:	N2O2C11H19 (1)
Stoich.:	A2B2C11D19 (1)
Weight, g/mol:	404.074812
ΔH_f, kcal/mol:	-28.27
Dipole, Da:	2.48
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755343
Charge, e:	1

Chem-info

IUPAC name:

1-[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-5-ium-2-yl]-3-(4-chlorophenyl)sulfanylpropan-2-one

Drug info:

PubChemData

Smile

C[NH2+]CC1=CC=C(O1)CN2CCOCC2

DOS

IR

Vibrations