Geometry & MOs

Info

ID:	173648
PubChem CID:	75666141
Reduced:	NO2C17H22 (1)
Stoich.:	AB2C17D22 (1)
Weight, g/mol:	273.172879
ΔH_f, kcal/mol:	-35.09
Dipole, Da:	3.83
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.762088
Charge, e:	0

Chem-info

IUPAC name:

3-benzyl-2-hydroxy-6-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one

Drug info:

PubChemData

Smile

CC1CCC2C(C1)C(=O)C(C(N2)[O-])CC3=CC=CC=C3

DOS

IR

Vibrations