Geometry & MOs

Info

ID:	142717
PubChem CID:	53081062
Reduced:	S2N3O5C19H25 (1)
Stoich.:	A2B3C5D19E25 (1)
Weight, g/mol:	450.182254
ΔH_f, kcal/mol:	-194.46
Dipole, Da:	4.16
IP(EA), eV:	-9.42(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(3,4-dimethylphenyl)pyridazin-3-one

Drug info:

PubChemData

Smile

C1CCN(CC1)C(=O)CCN2C3=C(C=C(C=C3)S(=O)(=O)N4CCOCC4)SC2=O

DOS

IR

Vibrations