Geometry & MOs

Info

ID:	415603
PubChem CID:	135088602
Reduced:	NCl2O2C18H25 (1)
Stoich.:	AB2C2D18E25 (1)
Weight, g/mol:	413.236622
ΔH_f, kcal/mol:	-90.59
Dipole, Da:	5.33
IP(EA), eV:	-8.87(-0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CO[C@@H]1CCC[C@@]12CCCN(C2)CC3=C(C(=CC(=C3)Cl)Cl)OC

DOS

IR

Vibrations