Geometry & MOs

Info

ID:	155966
PubChem CID:	56368522
Reduced:	BrSO3N5C16H16 (1)
Stoich.:	ABC3D5E16F16 (1)
Weight, g/mol:	437.267842
ΔH_f, kcal/mol:	-29.9
Dipole, Da:	3.07
IP(EA), eV:	-9.6(-1.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[4-(diethylamino)benzoyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one

Drug info:

PubChemData

Smile

C1CN(CCN1C(=O)CNC(=O)C2=CC=C(S2)Br)C(=O)C3=NC=CN=C3

DOS

IR

Vibrations