Geometry & MOs

Info

ID:	165553
PubChem CID:	74565670
Reduced:	ClON6C20H28 (1)
Stoich.:	ABC6D20E28 (1)
Weight, g/mol:	431.232612
ΔH_f, kcal/mol:	93.46
Dipole, Da:	5.58
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.986467
Charge, e:	1

Chem-info

IUPAC name:

1-[(4-chlorophenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-4-cyclopentylpiperazin-4-ium

Drug info:

PubChemData

Smile

C=CC[NH+]1CCN(CC1)C(C2=CC=C(C=C2)Cl)C3=NN=NN3CC4CCCO4

DOS

IR

Vibrations