Geometry & MOs

Info

ID:	302357
PubChem CID:	124361387
Reduced:	ON2C18H20 (1)
Stoich.:	AB2C18D20 (1)
Weight, g/mol:	407.220892
ΔH_f, kcal/mol:	30.12
Dipole, Da:	1.91
IP(EA), eV:	-9.04(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,3aS,5aS,9bR)-5a,9-dimethyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione

Drug info:

PubChemData

Smile

CC1=NN(C2=C1[C@@H]3[C@H](C2)C3(C)C)C(=O)CC4=CC=CC=C4

DOS

IR

Vibrations