Geometry & MOs

Info

ID:	43396
PubChem CID:	10321229
Reduced:	F2N2S2O3H14C21 (1)
Stoich.:	A2B2C2D3E14F21 (1)
Weight, g/mol:	444.189651
ΔH_f, kcal/mol:	-86.08
Dipole, Da:	3.44
IP(EA), eV:	-9.47(-1.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2,6-dimethyl-4-[(4-nitrophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

Drug info:

PubChemData

Smile

CS(=O)(=O)C1=CC=C(C=C1)C2=C(C(=O)N(N=C2)C3=CC(=C(C=C3)F)F)C4=CC=CS4

DOS

IR

Vibrations