Geometry & MOs

Info

ID:	141155
PubChem CID:	52828413
Reduced:	ClO2F3N5C17H20 (1)
Stoich.:	AB2C3D5E17F20 (1)
Weight, g/mol:	417.117937
ΔH_f, kcal/mol:	-150.13
Dipole, Da:	27.44
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.873984
Charge, e:	0

Chem-info

IUPAC name:

4-chloro-5-[4-(3-hydroxypropyl)piperazin-1-yl]-2-[5-(trifluoromethyl)pyridin-2-yl]pyridazin-3-one

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1CCCO)C2=C(C(=O)N(N=C2)C3=NC=C(C=C3)C(F)(F)F)Cl

DOS

IR

Vibrations