Geometry & MOs

Info

ID:	187499
PubChem CID:	77581150
Reduced:	Cl2N3O5C22H25 (1)
Stoich.:	A2B3C5D22E25 (1)
Weight, g/mol:	410.07428
ΔH_f, kcal/mol:	-191.18
Dipole, Da:	6.61
IP(EA), eV:	-8.57(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-hydroxy-3-[(2-iodophenyl)methylidene]-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one

Drug info:

PubChemData

Smile

C1CN(CCC12CC3=C(O2)C=CC(=C3)Cl)CC(COC4=CC(=C(C=C4NC(=O)N)Cl)O)O

DOS

IR

Vibrations