Geometry & MOs

Info

ID:	182889
PubChem CID:	76950092
Reduced:	ClN4C14H15 (1)
Stoich.:	AB4C14D15 (1)
Weight, g/mol:	298.151529
ΔH_f, kcal/mol:	68.2
Dipole, Da:	3.98
IP(EA), eV:	-8.98(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[4-(2,4-dimethyl-3,5-dioxo-6H-1,2,4-triazin-2-ium-6-yl)-1,4-diazepan-1-yl]acetic acid

Drug info:

PubChemData

Smile

C1=CC=NC(=C1)C2C(C(NN2)N)C3=CC(=CC=C3)Cl

DOS

IR

Vibrations