Geometry & MOs

Info

ID:	334641
PubChem CID:	127253316
Reduced:	NO5H21C26 (1)
Stoich.:	AB5C21D26 (1)
Weight, g/mol:	431.278407
ΔH_f, kcal/mol:	-92.26
Dipole, Da:	3.59
IP(EA), eV:	-8.34(-1.4)
Spin(S_z, 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]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(3-methoxypropyl)urea

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CN2C3=C(C4=C(C2=O)C(=C(C=C4)OC)OC)C(=O)C5=CC=CC=C53

DOS

IR

Vibrations