Geometry & MOs

Info

ID:	165438
PubChem CID:	74548596
Reduced:	SCl2O2N4H17C24 (1)
Stoich.:	AB2C2D4E17F24 (1)
Weight, g/mol:	393.240285
ΔH_f, kcal/mol:	40.84
Dipole, Da:	1.62
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.100551
Charge, e:	1

Chem-info

IUPAC name:

1-cyclopentyl-4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-ium

Drug info:

PubChemData

Smile

CC1=CC=CC=C1N2C(=O)C3=C(C=C(C=C3)Cl)N=C2SCC4=CC(=O)[NH+]5C=C(C=CC5=N4)Cl

DOS

IR

Vibrations