Geometry & MOs

Info

ID:	245027
PubChem CID:	99432166
Reduced:	SN2O6C22H24 (1)
Stoich.:	AB2C6D22E24 (1)
Weight, g/mol:	451.120192
ΔH_f, kcal/mol:	-177.25
Dipole, Da:	2.4
IP(EA), eV:	-8.51(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 3-[[3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanoylamino]methyl]-1-benzofuran-2-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(C2=CC=CC=C2O1)CNC(=O)[C@H](CCSC)NC(=O)C3=CC=CO3

DOS

IR

Vibrations