Geometry & MOs

Info

ID:	173620
PubChem CID:	75663857
Reduced:	O2N3H18C19 (1)
Stoich.:	A2B3C18D19 (1)
Weight, g/mol:	324.182435
ΔH_f, kcal/mol:	15.99
Dipole, Da:	4.74
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.029681
Charge, e:	1

Chem-info

IUPAC name:

7-(2-methoxyphenyl)-5-(4-methylphenyl)-2,3,3a,4,7,8-hexahydro-1H-tetrazolo[1,5-a]pyrimidin-8-ium

Drug info:

PubChemData

Smile

C1CC(OC1)CNC2=NC(=NC3=CC=CC=C32)C4=CC=CC=C4[O-]

DOS

IR

Vibrations