Geometry & MOs

Info

ID:	213922
PubChem CID:	81065553
Reduced:	NSO6C13H19 (1)
Stoich.:	ABC6D13E19 (1)
Weight, g/mol:	316.072907
ΔH_f, kcal/mol:	-226.19
Dipole, Da:	9.14
IP(EA), eV:	-8.95(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-4-[(4-methyl-3-nitrophenyl)sulfonylamino]butanoic acid

Drug info:

PubChemData

Smile

CC(CC(=O)O)CNS(=O)(=O)C1=CC(=C(C=C1)OC)OC

DOS

IR

Vibrations