Geometry & MOs

Info

ID:	419569
PubChem CID:	135108426
Reduced:	F3N4C19H25 (1)
Stoich.:	A3B4C19D25 (1)
Weight, g/mol:	387.127107
ΔH_f, kcal/mol:	-109.89
Dipole, Da:	1.96
IP(EA), eV:	-8.44(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aR,4R,7aS)-2-(4-chloro-3-ethoxyphenyl)sulfonyl-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

Drug info:

PubChemData

Smile

CC(C)N1C=C(C=N1)CN2CCN(CC2)CC3=CC(=CC=C3)C(F)(F)F

DOS

IR

Vibrations