Geometry & MOs

Info

ID:	124507
PubChem CID:	50885775
Reduced:	ClN2O2H21C25 (1)
Stoich.:	AB2C2D21E25 (1)
Weight, g/mol:	398.090272
ΔH_f, kcal/mol:	12.43
Dipole, Da:	2.9
IP(EA), eV:	-8.85(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

cyanomethyl 4-[5-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]furan-2-yl]benzoate

Drug info:

PubChemData

Smile

CC1=NN(C(=O)C1C(CC(=O)C2=CC=CC=C2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4

DOS

IR

Vibrations