Geometry & MOs

Info

ID:	89889
PubChem CID:	49965207
Reduced:	SN3O5C20H21 (1)
Stoich.:	AB3C5D20E21 (1)
Weight, g/mol:	398.054813
ΔH_f, kcal/mol:	-97.88
Dipole, Da:	4.87
IP(EA), eV:	-8.74(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 3-[3-cyano-6-(5-methylfuran-2-yl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl-3-oxopropanoate

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)C2C3=C(NN=C3C(=O)N2CC(OC)OC)C4=CC=CS4)O

DOS

IR

Vibrations