Geometry & MOs

Info

ID:

165526

PubChem CID:

74561235

Reduced:

ON7C26H29 (1)

Stoich.:

AB7C26D29 (1)

Weight, g/mol:

525.322752

ΔHf, kcal/mol:

218.63

Dipole, Da:

11.95

IP(EA), eV:

 -6.88(-2.47)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCN1CCN(CC1)C(=C2C=C3C=C(C=C(C3=NC2=O)C)C)C4=NN=NN4CC5=CC=CC=C5

DOS

IR

Vibrations