Geometry & MOs

Info

ID:	177374
PubChem CID:	76177170
Reduced:	FN3O6H16C22 (1)
Stoich.:	AB3C6D16E22 (1)
Weight, g/mol:	376.004646
ΔH_f, kcal/mol:	-123.53
Dipole, Da:	6.74
IP(EA), eV:	-10.03(-1.7)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

4-[2-(1,3-benzoxazol-2-ylsulfanyl)-2-carboxyethenyl]-2-chloro-6-methoxyphenolate

Drug info:

PubChemData

Smile

CC1=C(C(=O)N(C(=O)C1=C(COC2=CC=C(C=C2)[N+](=O)[O-])O)CC3=CC=C(C=C3)F)C#N

DOS

IR

Vibrations