Geometry & MOs

Info

ID:	213325
PubChem CID:	81063455
Reduced:	ClN2O3C15H15 (1)
Stoich.:	AB2C3D15E15 (1)
Weight, g/mol:	272.116092
ΔH_f, kcal/mol:	-100.96
Dipole, Da:	5.05
IP(EA), eV:	-9.72(-1.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid

Drug info:

PubChemData

Smile

CC(CC(=O)O)CNC(=O)C1=NC2=CC=CC=C2C(=C1)Cl

DOS

IR

Vibrations