Geometry & MOs

Info

ID:	161200
PubChem CID:	57391028
Reduced:	ClN2O2C30H39 (1)
Stoich.:	AB2C2D30E39 (1)
Weight, g/mol:	390.230728
ΔH_f, kcal/mol:	-88.83
Dipole, Da:	4.21
IP(EA), eV:	-8.8(-0.47)
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-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one

Drug info:

PubChemData

Smile

CCCCC(=O)N1CCC2=C(CC1)C=C(C=C2)C(=O)CCCN3CCC(CC3)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations