Geometry & MOs

Info

ID:

334934

PubChem CID:

127253740

Reduced:

O6N7C36H39 (1)

Stoich.:

A6B7C36D39 (1)

Weight, g/mol:

413.267842

ΔHf, kcal/mol:

-89.11

Dipole, Da:

4.95

IP(EA), eV:

 -8.33(-0.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(cyclopropylmethyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea

Drug info:

PubChemData

Smile

C[C@@H](C(=O)NC1=NNC(=N1)CCC2=CNC3=CC=CC=C32)NC4=CC=C5C(=CC4=O)[C@H](CCC6=CC(=C(C(=C65)OC)OC)OC)NC(=O)C

DOS

IR

Vibrations