Geometry & MOs

Info

ID:	422960
PubChem CID:	135118689
Reduced:	SO2N5C16H21 (1)
Stoich.:	AB2C5D16E21 (1)
Weight, g/mol:	376.272593
ΔH_f, kcal/mol:	-4.17
Dipole, Da:	5.11
IP(EA), eV:	-9.5(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN(CCC1=CC=CC=N1)CC(=O)NC2=NN=C(S2)C3CCCO3

DOS

IR

Vibrations