Geometry & MOs

Info

ID:	40235
PubChem CID:	8143788
Reduced:	ON3C18H24 (1)
Stoich.:	AB3C18D24 (1)
Weight, g/mol:	297.184112
ΔH_f, kcal/mol:	-2.8
Dipole, Da:	9.05
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.765138
Charge, e:	0

Chem-info

IUPAC name:

2-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

C1CC[C@@H]2[C@@H](C1)CCC[NH+]2CC3=NC(=O)C4=CC=CC=C4N3

DOS

IR

Vibrations