Geometry & MOs

Info

ID:	173422
PubChem CID:	75637051
Reduced:	ClFO2N4H11C17 (1)
Stoich.:	ABC2D4E11F17 (1)
Weight, g/mol:	238.049563
ΔH_f, kcal/mol:	-14.48
Dipole, Da:	6.28
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.132983
Charge, e:	1

Chem-info

IUPAC name:

4-amino-3-(4-chloroanilino)-4H-1,2,4-triazin-4-ium-5-one

Drug info:

PubChemData

Smile

C1C(N2C3=CC=CC=C3N=C2N=C1[O-])C(=O)NC4=CC(=C(C=C4)F)Cl

DOS

IR

Vibrations