Geometry & MOs

Info

ID:	302653
PubChem CID:	124391369
Reduced:	NO9C23H23 (1)
Stoich.:	AB9C23D23 (1)
Weight, g/mol:	332.096106
ΔH_f, kcal/mol:	-293.05
Dipole, Da:	4.53
IP(EA), eV:	-8.35(-1.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]pyrrol-1-yl]benzoic acid

Drug info:

PubChemData

Smile

C[C@H]([C@@H](C(=O)O)NC(=O)COC1=CC2=C(C=C1)C(=O)/C(=C\C3=CC(=C(C=C3)OC)OC)/O2)O

DOS

IR

Vibrations