Geometry & MOs

Info

ID:	182099
PubChem CID:	76840706
Reduced:	OF3N5H26C30 (1)
Stoich.:	AB3C5D26E30 (1)
Weight, g/mol:	408.130777
ΔH_f, kcal/mol:	-33.58
Dipole, Da:	5.41
IP(EA), eV:	-9.05(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(benzenesulfonyl)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazole

Drug info:

PubChemData

Smile

CC(CC1=CC=CC=C1O)(C2=CC=CC(=N2)C3CC(NN3)C(F)(F)F)C4=CC=CC(=N4)C5=CC(=CC=C5)[N+]#[C-]

DOS

IR

Vibrations