Geometry & MOs

Info

ID:	213844
PubChem CID:	81065475
Reduced:	O2F3N3C10H12 (1)
Stoich.:	A2B3C3D10E12 (1)
Weight, g/mol:	252.066555
ΔH_f, kcal/mol:	-216.67
Dipole, Da:	1.68
IP(EA), eV:	-9.63(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(4-chloro-2-cyanoanilino)-3-methylbutanoic acid

Drug info:

PubChemData

Smile

CC(CC(=O)O)CNC1=NC=CC(=N1)C(F)(F)F

DOS

IR

Vibrations