Geometry & MOs

Info

ID:	421993
PubChem CID:	135116977
Reduced:	OCl2N3C16H21 (1)
Stoich.:	AB2C3D16E21 (1)
Weight, g/mol:	317.199094
ΔH_f, kcal/mol:	-39.48
Dipole, Da:	6.15
IP(EA), eV:	-8.97(-0.73)
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]-2-(4-methoxyphenyl)ethanone

Drug info:

PubChemData

Smile

CN1C[C@@H]2C[C@@H](C[C@@H]2CC1=O)N(C)CC3=C(C=NC=C3Cl)Cl

DOS

IR

Vibrations