Geometry & MOs

Info

ID:	213094
PubChem CID:	81062832
Reduced:	S2N3O3C13H13 (1)
Stoich.:	A2B3C3D13E13 (1)
Weight, g/mol:	231.110673
ΔH_f, kcal/mol:	-52.14
Dipole, Da:	5.99
IP(EA), eV:	-8.89(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(1,4-dioxane-2-carbonylamino)-3-methylbutanoic acid

Drug info:

PubChemData

Smile

CC(CC(=O)O)CNC(=O)C1=CC2=C(S1)N=C3N2C=CS3

DOS

IR

Vibrations