Geometry & MOs

Info

ID:	302693
PubChem CID:	124391997
Reduced:	ClN3O6H10C13 (1)
Stoich.:	AB3C6D10E13 (1)
Weight, g/mol:	483.04701
ΔH_f, kcal/mol:	-129.07
Dipole, Da:	5.0
IP(EA), eV:	-9.82(-1.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(E)-2-[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]-1-cyanoethenyl]benzoic acid

Drug info:

PubChemData

Smile

COC(=O)CN1C(=O)/C(=C\C2=CC(=C(C=C2)Cl)[N+](=O)[O-])/NC1=O

DOS

IR

Vibrations