Geometry & MOs

Info

ID:	402879
PubChem CID:	135057649
Reduced:	ClFO3N4H12C21 (1)
Stoich.:	ABC3D4E12F21 (1)
Weight, g/mol:	539.160328
ΔH_f, kcal/mol:	60.12
Dipole, Da:	2.38
IP(EA), eV:	-9.52(-2.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(2,6-dichlorophenyl)methyl]-5-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-4-(4-phenylpiperazin-1-yl)pyridazin-3-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C(=O)C2=NN(N=C2C3=CC=C(C=C3)Cl)C4=C(C=C(C=C4)[N+](=O)[O-])F

DOS

IR

Vibrations