Geometry & MOs

Info

ID:	436917
PubChem CID:	135212923
Reduced:	FSN2O3C30H35 (1)
Stoich.:	ABC2D3E30F35 (1)
Weight, g/mol:	407.166748
ΔH_f, kcal/mol:	-119.37
Dipole, Da:	6.69
IP(EA), eV:	-9.06(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(1-methylimidazol-4-yl)sulfonyl-6-[4-(2-methylphenyl)phenyl]-3-azabicyclo[3.1.1]heptane

Drug info:

PubChemData

Smile

CC1=CC=CC=C1S(=O)(=O)N2CCCCN3[C@@H](C(C3C2)C4=CC=C(C=C4)C5=C(C(=C(C=C5)F)C)C)CO

DOS

IR

Vibrations