Geometry & MOs

Info

ID:	307728
PubChem CID:	125308718
Reduced:	N3O4H19C20 (1)
Stoich.:	A3B4C19D20 (1)
Weight, g/mol:	516.254356
ΔH_f, kcal/mol:	-52.76
Dipole, Da:	1.5
IP(EA), eV:	-8.31(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,3aR,8aR,9aS)-3-[[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)NC(=O)C2=NN=C(C2)C3=CC4=C(C=C3)OCC4)OC

DOS

IR

Vibrations