Geometry & MOs

Info

ID:	44187
PubChem CID:	10501794
Reduced:	ClF2N3O3C19H20 (1)
Stoich.:	AB2C3D3E19F20 (1)
Weight, g/mol:	412.10722
ΔH_f, kcal/mol:	-165.68
Dipole, Da:	11.72
IP(EA), eV:	-9.27(-1.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R,3aS,5R,6R,8aR)-3-(2-chloropropan-2-yl)-5,8a-dimethyl-6-phenylselanyl-1,2,3,3a,5,6,7,8-octahydroazulen-4-one

Drug info:

PubChemData

Smile

C[C@@H]1CN(C[C@@H](N1)C)C2=C(C3=C(C(=C2F)F)C(=O)C(=CN3C4CC4)C(=O)O)Cl

DOS

IR

Vibrations