Geometry & MOs

Info

ID:	127957
PubChem CID:	51024858
Reduced:	ClNSF3O5C41H41 (1)
Stoich.:	ABCD3E5F41G41 (1)
Weight, g/mol:	334.240899
ΔH_f, kcal/mol:	-280.1
Dipole, Da:	6.03
IP(EA), eV:	-8.96(-1.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-benzhydryl-2-[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethanamine

Drug info:

PubChemData

Smile

CC1=CCC[C@@]2([C@H](CC[C@]23CN(C(=O)O3)CCC4=CC=CS4)C5=C(C=C(C[C@H](CC1)O)C=C5)C(=O)C6=CC=C(O6)C7=C(C=CC(=C7)C(F)(F)F)Cl)C

DOS

IR

Vibrations