Geometry & MOs

Info

ID:	182728
PubChem CID:	76931410
Reduced:	SN2O3H9C14 (1)
Stoich.:	AB2C3D9E14 (1)
Weight, g/mol:	313.088099
ΔH_f, kcal/mol:	-4.29
Dipole, Da:	3.76
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.771425
Charge, e:	0

Chem-info

IUPAC name:

2-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl-(2-methylpropyl)amino]acetic acid

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=O)N=[N+](C2=O)CC(=O)C3=CC=CS3

DOS

IR

Vibrations