Geometry & MOs

Info

ID:	322423
PubChem CID:	126670103
Reduced:	SO3N7C35H43 (1)
Stoich.:	AB3C7D35E43 (1)
Weight, g/mol:	222.178379
ΔH_f, kcal/mol:	51.17
Dipole, Da:	0.89
IP(EA), eV:	-8.62(-0.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-fluoro-1,4-dimethyl-5,6,7,8,9,10,11,11a-octahydro-4aH-benzo[9]annulene

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=NC(C)[C@](C)(C#CC#CC2=CN=C(N2)[C@@H]3CCC=N3)C(=C)SC4=CC=CC=C4)N)NC(=O)OC

DOS

IR

Vibrations