Geometry & MOs

Info

ID:

334975

PubChem CID:

127253781

Reduced:

ClN2O5H21C22 (1)

Stoich.:

AB2C5D21E22 (1)

Weight, g/mol:

413.267842

ΔHf, kcal/mol:

-130.75

Dipole, Da:

8.45

IP(EA), eV:

 -9.02(-0.66)

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-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea

Drug info:

PubChemData

Smile

C[C@@H]1CC(=CC(=O)[C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)NCC4=CC=CC=N4

DOS

IR

Vibrations