Geometry & MOs

Info

ID:	213260
PubChem CID:	81063278
Reduced:	SN2O4C13H14 (1)
Stoich.:	AB2C4D13E14 (1)
Weight, g/mol:	251.082744
ΔH_f, kcal/mol:	-89.28
Dipole, Da:	5.95
IP(EA), eV:	-9.6(-1.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(CC(=O)O)CNC(=O)C1=NOC(=C1)C2=CC=CS2

DOS

IR

Vibrations