Geometry & MOs

Info

ID:

192775

PubChem CID:

78310815

Reduced:

ON2C7H9 (4)

Stoich.:

AB2C7D9 (4)

Weight, g/mol:

559.327088

ΔHf, kcal/mol:

10.95

Dipole, Da:

12.92

IP(EA), eV:

 -8.79(-0.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1CCC(C2C1CC(C(=O)N2)C(C3=NN=NN3CC4=CC=CO4)N5CCN(CC5)C6=CC=C(C=C6)[N+](=O)[O-])C

DOS

IR

Vibrations