Geometry & MOs

Info

ID:	123298
PubChem CID:	50840971
Reduced:	S2N4O5C18H20 (1)
Stoich.:	A2B4C5D18E20 (1)
Weight, g/mol:	454.093346
ΔH_f, kcal/mol:	-95.6
Dipole, Da:	4.99
IP(EA), eV:	-9.31(-1.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[3-[(3-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]sulfonyl]-3,4-dihydro-1H-isoquinoline

Drug info:

PubChemData

Smile

COC(=O)C1=CC=C(O1)CSC2=NN=C3N2C=CC=C3S(=O)(=O)N4CCCCC4

DOS

IR

Vibrations