Geometry & MOs

Info

ID:	417479
PubChem CID:	135095326
Reduced:	ON2C20H28 (1)
Stoich.:	AB2C20D28 (1)
Weight, g/mol:	326.163043
ΔH_f, kcal/mol:	-19.39
Dipole, Da:	4.23
IP(EA), eV:	-7.92(0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-benzoxepin-4-yl-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone

Drug info:

PubChemData

Smile

CN1C=CC2=C1C=CC(=C2)CN3CCC[C@]4(C3)CCC[C@H]4OC

DOS

IR

Vibrations