Geometry & MOs

Info

ID:	340583
PubChem CID:	127262594
Reduced:	ClNO2H12C13 (1)
Stoich.:	ABC2D12E13 (1)
Weight, g/mol:	506.241687
ΔH_f, kcal/mol:	-56.96
Dipole, Da:	3.94
IP(EA), eV:	-9.32(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,3aR,6R,8aS,9S,9aS)-1-methyl-6-nitro-3-oxo-N,N-diphenyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxamide;propan-2-ol

Drug info:

PubChemData

Smile

CCOC(=O)CC1=CC2=C(C=C1)C=CN=C2Cl

DOS

IR

Vibrations