Geometry & MOs

Info

ID:	418712
PubChem CID:	135106633
Reduced:	ClN3O3C18H24 (1)
Stoich.:	AB3C3D18E24 (1)
Weight, g/mol:	383.220892
ΔH_f, kcal/mol:	-120.28
Dipole, Da:	8.18
IP(EA), eV:	-9.16(-0.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-(3-methoxyquinoxalin-2-yl)propan-1-one

Drug info:

PubChemData

Smile

CN(CC1=CC(=C(C=C1)OCC(=O)N)Cl)[C@@H]2C[C@@H]3CC(=O)NC[C@@H]3C2

DOS

IR

Vibrations