Geometry & MOs

Info

ID:	334151
PubChem CID:	127252703
Reduced:	ClN3O6C28H28 (1)
Stoich.:	AB3C6D28E28 (1)
Weight, g/mol:	203.107692
ΔH_f, kcal/mol:	-171.17
Dipole, Da:	6.65
IP(EA), eV:	-8.4(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H]1CC(=CC(=O)[C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)N[C@H](CC4=CNC5=CC=CC=C54)C(=O)NC

DOS

IR

Vibrations