Geometry & MOs

Info

ID:	49313
PubChem CID:	11532794
Reduced:	S3O4C23H28 (1)
Stoich.:	A3B4C23D28 (1)
Weight, g/mol:	464.104003
ΔH_f, kcal/mol:	-150.66
Dipole, Da:	8.49
IP(EA), eV:	-8.77(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-chlorophenyl)-7-(4-methylphenyl)-6,8-dioxo-3-phenylpyrido[3,4-c]pyridazine-5-carbonitrile

Drug info:

PubChemData

Smile

C1CC(=O)[C@@H]([C@H]1/C=C/C(CCC2=CC3=CC=CC=C3S2)O)SCCCSCC(=O)O

DOS

IR

Vibrations