Geometry & MOs

Info

ID:	232801
PubChem CID:	87577071
Reduced:	ClSO4N5C18H24 (1)
Stoich.:	ABC4D5E18F24 (1)
Weight, g/mol:	554.188229
ΔH_f, kcal/mol:	-120.61
Dipole, Da:	6.27
IP(EA), eV:	-8.75(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[6-[[6-[(1R,2R)-2-methylcyclopentyl]oxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea

Drug info:

PubChemData

Smile

CC1=CN=C(C(=C1OC)C)CN2CC(C3=C2N=C(N=C3Cl)N)CCOS(=O)(=O)C

DOS

IR

Vibrations