Geometry & MOs

Info

ID:	121186
PubChem CID:	50758019
Reduced:	ON2C11H17 (2)
Stoich.:	AB2C11D17 (2)
Weight, g/mol:	421.200156
ΔH_f, kcal/mol:	-87.29
Dipole, Da:	3.63
IP(EA), eV:	-8.54(-0.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4,5-dihydro-3H-1-benzazepin-2-one

Drug info:

PubChemData

Smile

CCCN1CCN(CC1)CCCNC(=O)CN2C(=O)CCCC3=CC=CC=C32

DOS

IR

Vibrations