Geometry & MOs

Info

ID:	64447
PubChem CID:	29200660
Reduced:	FOSN5H22C24 (1)
Stoich.:	ABCD5E22F24 (1)
Weight, g/mol:	349.144471
ΔH_f, kcal/mol:	44.62
Dipole, Da:	6.69
IP(EA), eV:	-8.77(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[(2S)-2-ethylpiperidin-1-yl]prop-2-en-1-one

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C)NC(=O)[C@H](C2=CC=CC=C2)SC3=NN=C(N3N)C4=CC=CC=C4F

DOS

IR

Vibrations