Geometry & MOs

Info

ID:	133373
PubChem CID:	51516993
Reduced:	O3N4C13H13 (1)
Stoich.:	A3B4C13D13 (1)
Weight, g/mol:	341.116914
ΔH_f, kcal/mol:	-21.91
Dipole, Da:	17.54
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.758863
Charge, e:	1

Chem-info

IUPAC name:

(5S,7R)-7-(2-chlorophenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium

Drug info:

PubChemData

Smile

C/C(=C\1/C(=O)NC(=NC1=O)[O-])/NN(C)C2=CC=CC=C2

DOS

IR

Vibrations