Geometry & MOs

Info

ID:

192774

PubChem CID:

78310783

Reduced:

ClO2N7C32H42 (1)

Stoich.:

AB2C7D32E42 (1)

Weight, g/mol:

548.285952

ΔHf, kcal/mol:

-7.77

Dipole, Da:

3.28

IP(EA), eV:

 -8.75(-0.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5,8-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

Drug info:

PubChemData

Smile

CCOC1CCC2C(C1)CC(C(=O)N2)C(C3=NN=NN3CCC4=CC=CC=C4)N5CCN(CC5)C6=C(C=CC(=C6)Cl)C

DOS

IR

Vibrations