Geometry & MOs

Info

ID:	124130
PubChem CID:	50872825
Reduced:	S2N3O3H19C22 (1)
Stoich.:	A2B3C3D19E22 (1)
Weight, g/mol:	311.079373
ΔH_f, kcal/mol:	51.75
Dipole, Da:	4.79
IP(EA), eV:	-8.94(-1.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[5-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoic acid

Drug info:

PubChemData

Smile

CCCN1C(=O)/C(=C\C2=CN(C3=CC=CC=C32)CC4=CC=C(C=C4)[N+](=O)[O-])/SC1=S

DOS

IR

Vibrations