Geometry & MOs

Info

ID:	214004
PubChem CID:	81065718
Reduced:	SO2N3C10H15 (1)
Stoich.:	AB2C3D10E15 (1)
Weight, g/mol:	252.111007
ΔH_f, kcal/mol:	-41.17
Dipole, Da:	4.18
IP(EA), eV:	-9.17(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(CC(=O)O)CNC1=NC(=NS1)C2CC2

DOS

IR

Vibrations