Geometry & MOs

Info

ID:	418505
PubChem CID:	135105370
Reduced:	ON5C23H27 (1)
Stoich.:	AB5C23D27 (1)
Weight, g/mol:	322.204513
ΔH_f, kcal/mol:	21.78
Dipole, Da:	3.27
IP(EA), eV:	-8.48(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN(C)C1=NC=C2CCC3(C2=N1)CCCN(C3)CC4=CC5=CC=CC=C5NC4=O

DOS

IR

Vibrations