Geometry & MOs

Info

ID:	165444
PubChem CID:	74549241
Reduced:	ClN2O4C12H12 (1)
Stoich.:	AB2C4D12E12 (1)
Weight, g/mol:	387.287235
ΔH_f, kcal/mol:	-55.59
Dipole, Da:	5.65
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755174
Charge, e:	1

Chem-info

IUPAC name:

1-[1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-4-[(2-methoxyphenyl)methyl]piperazin-4-ium

Drug info:

PubChemData

Smile

C1CC(CN(C1)C2=C(C=C(C=C2)Cl)[N+](=O)[O-])C(=O)[O-]

DOS

IR

Vibrations