Geometry & MOs

Info

ID:

192773

PubChem CID:

78310697

Reduced:

ClN3O5H22C26 (1)

Stoich.:

AB3C5D22E26 (1)

Weight, g/mol:

591.308851

ΔHf, kcal/mol:

-89.05

Dipole, Da:

10.22

IP(EA), eV:

 -8.61(-2.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-ethoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CN(CC2C=C3C=C4C(=CC3=NC2=O)OCO4)C(=O)NC5=CC=C(C=C5)Cl

DOS

IR

Vibrations