Geometry & MOs

Info

ID:	133284
PubChem CID:	51504250
Reduced:	FNO3C23H29 (1)
Stoich.:	ABC3D23E29 (1)
Weight, g/mol:	385.205322
ΔH_f, kcal/mol:	-125.13
Dipole, Da:	3.98
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.237149
Charge, e:	0

Chem-info

IUPAC name:

(1R,5S)-8-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1C[NH+]2[C@@H]3CC[C@H]2CC(C3)(C4=CC=CC=C4F)O)OC)OC

DOS

IR

Vibrations