Geometry & MOs

Info

ID:	135962
PubChem CID:	51959686
Reduced:	OSN4C18H25 (1)
Stoich.:	ABC4D18E25 (1)
Weight, g/mol:	431.220892
ΔH_f, kcal/mol:	3.51
Dipole, Da:	2.61
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.973533
Charge, e:	0

Chem-info

IUPAC name:

(7S)-7-phenyl-1-[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]-1,4-diazepan-5-one

Drug info:

PubChemData

Smile

CC[C@H]1C2=C(CCN1C(=O)NCC3=C([NH+]=CC=C3)N(C)C)SC=C2

DOS

IR

Vibrations