Geometry & MOs

Info

ID:	414529
PubChem CID:	135087488
Reduced:	ON5C20H25 (1)
Stoich.:	AB5C20D25 (1)
Weight, g/mol:	402.288243
ΔH_f, kcal/mol:	-4.05
Dipole, Da:	2.72
IP(EA), eV:	-9.04(-0.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CNC(=O)N2CCCC3(C2)CCC4=CN=C(N=C34)N

DOS

IR

Vibrations