Geometry & MOs

Info

ID:

193891

PubChem CID:

78451427

Reduced:

ClNO6C23H25 (1)

Stoich.:

ABC6D23E25 (1)

Weight, g/mol:

383.217104

ΔHf, kcal/mol:

-204.06

Dipole, Da:

2.56

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.348417

Charge, e:

 1

Chem-info

IUPAC name:

1-[1-(1-tert-butyltetrazol-5-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium

Drug info:

PubChemData

Smile

CCCOC1=C(C=CC=C1OC)C=C(C(=O)[O-])NC(=O)COC2=CC(=C(C(=C2)C)Cl)C

DOS

IR

Vibrations