Geometry & MOs

Info

ID:	85865
PubChem CID:	49879796
Reduced:	ClFN2O3H20C25 (1)
Stoich.:	ABC2D3E20F25 (1)
Weight, g/mol:	326.04582
ΔH_f, kcal/mol:	-57.51
Dipole, Da:	10.03
IP(EA), eV:	-8.84(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(Z)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]benzoic acid

Drug info:

PubChemData

Smile

CCOC1=C(C=CC(=C1)/C=C(/C#N)\C(=O)NC2=CC(=CC=C2)Cl)OCC3=CC=CC=C3F

DOS

IR

Vibrations