Geometry & MOs

Info

ID:	302366
PubChem CID:	124361435
Reduced:	NSO5C12H21 (1)
Stoich.:	ABC5D12E21 (1)
Weight, g/mol:	439.247107
ΔH_f, kcal/mol:	-247.99
Dipole, Da:	2.02
IP(EA), eV:	-9.17(-0.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R,3aS,5R,8aR,9aS)-5,8a-dimethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

Drug info:

PubChemData

Smile

COC(=O)CCCC[C@H]1[C@H]([C@H](CS1)NC(=O)OC)O

DOS

IR

Vibrations