Geometry & MOs

Info

ID:	233603
PubChem CID:	91145631
Reduced:	SCl2N4O4C31H32 (1)
Stoich.:	AB2C4D4E31F32 (1)
Weight, g/mol:	302.168208
ΔH_f, kcal/mol:	-101.01
Dipole, Da:	6.97
IP(EA), eV:	-8.72(-1.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(NC(=C1C(=O)N2CCC[C@H]2CNC3CC3)C)C=C4C5=C(C=CC(=C5)S(=O)(=O)CC6=C(C=CC=C6Cl)Cl)NC4=O

DOS

IR

Vibrations