Geometry & MOs

Info

ID:	321974
PubChem CID:	126667617
Reduced:	FN3O16H37C39 (2)
Stoich.:	AB3C16D37E39 (2)
Weight, g/mol:	293.068808
ΔH_f, kcal/mol:	-1086.48
Dipole, Da:	24.57
IP(EA), eV:	-9.3(-2.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(5-cyano-1-benzofuran-7-yl)-2-methoxybenzoic acid

Drug info:

Smile

CC1(C2=CC(=C(C=C2C3(C4=C(C=C(C=C4)C(=O)O)C(=O)O3)C5=CC(=C(C=C51)OCC6=CC(=C(C=C6[N+](=O)[O-])O[C@H]7CCC[C@H]7OC8=C(C=CC(=C8)OC)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)F)F)OCC9=CC(=C(C=C9[N+](=O)[O-])O[C@H]1CCC[C@H]1OC1=C(C=CC(=C1)OC)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)C

DOS

IR

Vibrations