Geometry & MOs

Info

ID:	46350
PubChem CID:	10524001
Reduced:	ClSO5C18H19 (1)
Stoich.:	ABC5D18E19 (1)
Weight, g/mol:	382.090662
ΔH_f, kcal/mol:	-180.93
Dipole, Da:	7.29
IP(EA), eV:	-8.43(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-chlorophenyl)-10-propyl-5,6-dihydro-[1]benzothiepino[5,4-c]pyridazin-3-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)OCC2CCC3=CC(=C(C=C3O2)OC)Cl

DOS

IR

Vibrations