Geometry & MOs

Info

ID:	446926
PubChem CID:	135278844
Reduced:	SF2O2N3H22C24 (1)
Stoich.:	AB2C2D3E22F24 (1)
Weight, g/mol:	601.486566
ΔH_f, kcal/mol:	-19.12
Dipole, Da:	4.69
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.334711
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[5-(4-propan-2-ylpiperazin-1-yl)hexan-2-yl]piperidin-1-yl]-4-[6-(4-propan-2-ylpiperazin-1-yl)pyridazin-3-yl]pentane-1-thiol

Drug info:

PubChemData

Smile

CCSNC1=CC(=C(C=C1)OC2=C(C=C(C=C2)F)F)C3=CC(=[N+](C4=C3C=CN4)O)C5CC5

DOS

IR

Vibrations