Geometry & MOs

Info

ID:	417302
PubChem CID:	135091963
Reduced:	SN2O3C20H26 (1)
Stoich.:	AB2C3D20E26 (1)
Weight, g/mol:	357.126234
ΔH_f, kcal/mol:	-92.52
Dipole, Da:	5.32
IP(EA), eV:	-9.82(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCCC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2COC[C@H]2CC3=CC=NC=C3

DOS

IR

Vibrations