Geometry & MOs

Info

ID:	415347
PubChem CID:	135088341
Reduced:	FN3O3C18H22 (1)
Stoich.:	AB3C3D18E22 (1)
Weight, g/mol:	274.204513
ΔH_f, kcal/mol:	-98.25
Dipole, Da:	5.6
IP(EA), eV:	-9.03(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN(C)C1=NOC(=C1C(=O)NC2CCCC2)C3=CC(=C(C=C3)F)OC

DOS

IR

Vibrations