Geometry & MOs

Info

ID:	176494
PubChem CID:	76060241
Reduced:	NPSO5C24H31 (1)
Stoich.:	ABCD5E24F31 (1)
Weight, g/mol:	155.0569
ΔH_f, kcal/mol:	-242.05
Dipole, Da:	3.3
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.049979
Charge, e:	1

Chem-info

IUPAC name:

4-(2-aminoethyl)-1,2,4-triazin-4-ium-5,6-dione

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C=C2C(=O)[N+](=C3C=CC=CC3S2)CP(=O)(O)O

DOS

IR

Vibrations