Geometry & MOs

Info

ID:	161201
PubChem CID:	57391029
Reduced:	N2O2C25H30 (1)
Stoich.:	A2B2C25D30 (1)
Weight, g/mol:	453.218305
ΔH_f, kcal/mol:	-55.94
Dipole, Da:	4.65
IP(EA), eV:	-8.76(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[4-(2-chlorophenyl)piperazin-1-yl]butan-1-one

Drug info:

PubChemData

Smile

CC(=O)N1CCC2=C(CC1)C=C(C=C2)C(=O)CCCN3CCC4=CC=CC=C4C3

DOS

IR

Vibrations