Geometry & MOs

Info

ID:	418805
PubChem CID:	135106830
Reduced:	N3O3C18H25 (1)
Stoich.:	A3B3C18D25 (1)
Weight, g/mol:	291.199843
ΔH_f, kcal/mol:	-117.61
Dipole, Da:	2.94
IP(EA), eV:	-9.75(-0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aR,4R,7aS)-4-ethyl-2-[(2-fluoro-5-methylphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

Drug info:

PubChemData

Smile

CN1CCC[C@]2([C@H]1CN(CC2)C(=O)CCC3=CN=CC=C3)C(=O)O

DOS

IR

Vibrations