Geometry & MOs

Info

ID:	161843
PubChem CID:	57392821
Reduced:	SF2N3O5C27H41 (1)
Stoich.:	AB2C3D5E27F41 (1)
Weight, g/mol:	410.212491
ΔH_f, kcal/mol:	-337.3
Dipole, Da:	7.87
IP(EA), eV:	-9.41(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-(4-chlorophenyl)piperidin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one

Drug info:

PubChemData

Smile

CCCC[C@@H]1CCN(C1=O)[C@@H](C)C(=O)N[C@@H](CC2=CC(=CC(=C2)F)F)[C@@H]([C@H]3C[C@H](CN3)S(=O)(=O)CCC)O

DOS

IR

Vibrations