Geometry & MOs

Info

ID:	213845
PubChem CID:	81065476
Reduced:	ClN2O2C12H13 (1)
Stoich.:	AB2C2D12E13 (1)
Weight, g/mol:	218.105528
ΔH_f, kcal/mol:	-54.58
Dipole, Da:	1.78
IP(EA), eV:	-8.91(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(CC(=O)O)CNC1=C(C=C(C=C1)Cl)C#N

DOS

IR

Vibrations