Geometry & MOs

Info

ID:	213632
PubChem CID:	81064435
Reduced:	ClNSO3C12H14 (1)
Stoich.:	ABCD3E12F14 (1)
Weight, g/mol:	235.120843
ΔH_f, kcal/mol:	-106.0
Dipole, Da:	3.29
IP(EA), eV:	-9.41(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-4-[(2-methylbenzoyl)amino]butanoic acid

Drug info:

PubChemData

Smile

CC(CC(=O)O)CNC(=O)/C=C/C1=CC=C(S1)Cl

DOS

IR

Vibrations