Geometry & MOs

Info

ID:	142718
PubChem CID:	53081478
Reduced:	ClO2N4C25H27 (1)
Stoich.:	AB2C4D25E27 (1)
Weight, g/mol:	450.182254
ΔH_f, kcal/mol:	-17.31
Dipole, Da:	1.95
IP(EA), eV:	-8.52(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)N2C(=O)C=CC(=N2)N3CCCN(CC3)C(=O)CC4=CC=C(C=C4)Cl)C

DOS

IR

Vibrations