Geometry & MOs

Info

ID:	213819
PubChem CID:	81065101
Reduced:	N3O3C11H17 (1)
Stoich.:	A3B3C11D17 (1)
Weight, g/mol:	313.098394
ΔH_f, kcal/mol:	-106.47
Dipole, Da:	4.28
IP(EA), eV:	-9.74(0.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-4-[(2-methyl-5-methylsulfonylbenzoyl)amino]butanoic acid

Drug info:

PubChemData

Smile

CC(CC(=O)O)CNC(=O)C(C)N1C=CC=N1

DOS

IR

Vibrations