Geometry & MOs

Info

ID:	166565
PubChem CID:	74710853
Reduced:	ON4C22H29 (1)
Stoich.:	AB4C22D29 (1)
Weight, g/mol:	384.252526
ΔH_f, kcal/mol:	40.1
Dipole, Da:	6.83
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.002455
Charge, e:	0

Chem-info

IUPAC name:

azepan-1-yl-[1-(5-phenylpyrazolidine-3-carbonyl)piperidin-4-yl]methanone

Drug info:

PubChemData

Smile

C1CC[NH+](C1)CC2=CC=C(C=C2)CNC(=O)C3CC(NN3)C4=CC=CC=C4

DOS

IR

Vibrations