Geometry & MOs

Info

ID:	59864
PubChem CID:	24900514
Reduced:	O2S2N4C17H28 (1)
Stoich.:	A2B2C4D17E28 (1)
Weight, g/mol:	442.168814
ΔH_f, kcal/mol:	-12.54
Dipole, Da:	5.12
IP(EA), eV:	-8.99(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[1-(azetidin-3-ylmethyl)pyrazol-4-yl]-6-[(6-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]quinoline

Drug info:

PubChemData

Smile

CCN(C(=O)C1(CC1)C)NC(=S)CC(=S)NN(CC)C(=O)C2(CC2)C

DOS

IR

Vibrations