Geometry & MOs

Info

ID:	421534
PubChem CID:	135116173
Reduced:	F2N2O3C20H26 (1)
Stoich.:	A2B2C3D20E26 (1)
Weight, g/mol:	389.16608
ΔH_f, kcal/mol:	-136.85
Dipole, Da:	6.92
IP(EA), eV:	-8.95(-0.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1COCCC1C(=O)N2C[C@H]3CN([C@@H](C2)COC3)CC4=C(C(=CC=C4)F)F

DOS

IR

Vibrations