Geometry & MOs

Info

ID:	228308
PubChem CID:	87563885
Reduced:	ClSO2N4C19H28 (1)
Stoich.:	ABC2D4E19F28 (1)
Weight, g/mol:	408.179755
ΔH_f, kcal/mol:	-29.65
Dipole, Da:	3.15
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.022736
Charge, e:	0

Chem-info

IUPAC name:

3-[[2-(oxan-2-yl)-3-oxopyridazin-4-yl]amino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione

Drug info:

PubChemData

Smile

CC(C)(C)[N+]1(CCOCC1)CC2=CC3=C(S2)C(=NC(=N3)Cl)N4CCOCC4

DOS

IR

Vibrations