Geometry & MOs

Info

ID:	77489
PubChem CID:	49648463
Reduced:	N2S2O3C20H20 (1)
Stoich.:	A2B2C3D20E20 (1)
Weight, g/mol:	398.075885
ΔH_f, kcal/mol:	-81.35
Dipole, Da:	3.01
IP(EA), eV:	-8.86(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3,4-dihydro-1H-isothiochromen-4-yl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=O)N(C=N2)CCC(=O)OC3CSCC4=CC=CC=C34)C

DOS

IR

Vibrations