Geometry & MOs

Info

ID:	421039
PubChem CID:	135115269
Reduced:	ON5C16H21 (1)
Stoich.:	AB5C16D21 (1)
Weight, g/mol:	260.188863
ΔH_f, kcal/mol:	9.96
Dipole, Da:	2.57
IP(EA), eV:	-8.94(-0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=NC(=N1)NC)N[C@@H]2COC[C@H]2CC3=CC=NC=C3

DOS

IR

Vibrations