Geometry & MOs

Info

ID:	258424
PubChem CID:	103153749
Reduced:	O3N4C12H14 (1)
Stoich.:	A3B4C12D14 (1)
Weight, g/mol:	279.085521
ΔH_f, kcal/mol:	-56.04
Dipole, Da:	2.43
IP(EA), eV:	-8.92(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(5-cyano-2-nitroanilino)-3-methoxybutanoic acid

Drug info:

PubChemData

Smile

COC(CC(=O)O)CNC1=NC2=NC=CN=C2C=C1

DOS

IR

Vibrations