Geometry & MOs

Info

ID:	422694
PubChem CID:	135118259
Reduced:	N3O3C21H25 (1)
Stoich.:	A3B3C21D25 (1)
Weight, g/mol:	363.219829
ΔH_f, kcal/mol:	1.93
Dipole, Da:	3.33
IP(EA), eV:	-9.16(-0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-[4-(4-methylphenyl)phenyl]methanone

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=NOC(=C2)CN3C[C@H]([C@H](C3)OC)CC4=CC(=NO4)C

DOS

IR

Vibrations