Geometry & MOs

Info

ID:	213266
PubChem CID:	81063288
Reduced:	ClNSO3C14H14 (1)
Stoich.:	ABCD3E14F14 (1)
Weight, g/mol:	201.136493
ΔH_f, kcal/mol:	-109.74
Dipole, Da:	4.24
IP(EA), eV:	-8.97(-1.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-4-(3-methylbutanoylamino)butanoic acid

Drug info:

PubChemData

Smile

CC(CC(=O)O)CNC(=O)C1=C(C2=CC=CC=C2S1)Cl

DOS

IR

Vibrations