Geometry & MOs

Info

ID:	418482
PubChem CID:	135105132
Reduced:	SN2O5C18H22 (1)
Stoich.:	AB2C5D18E22 (1)
Weight, g/mol:	347.188529
ΔH_f, kcal/mol:	-141.57
Dipole, Da:	6.54
IP(EA), eV:	-9.19(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)S(=O)(=O)N[C@H]2COC[C@H]2CC3=CC=NC=C3)OC

DOS

IR

Vibrations