Geometry & MOs

Info

ID:	419775
PubChem CID:	135109048
Reduced:	ClN3O3C16H20 (1)
Stoich.:	AB3C3D16E20 (1)
Weight, g/mol:	399.171355
ΔH_f, kcal/mol:	-59.8
Dipole, Da:	4.03
IP(EA), eV:	-9.08(-0.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-N-methylpropanamide

Drug info:

PubChemData

Smile

CC1=NOC(=C1)C[C@@H]2CN(C[C@@H]2OC)C(=O)C3=CC(=CN3C)Cl

DOS

IR

Vibrations