Geometry & MOs

Info

ID:	371679
PubChem CID:	131270396
Reduced:	ClON2C9H9 (1)
Stoich.:	ABC2D9E9 (1)
Weight, g/mol:	276.97498
ΔH_f, kcal/mol:	-4.42
Dipole, Da:	5.91
IP(EA), eV:	-8.62(-0.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-amino-2-(3-bromo-4-fluorophenyl)-3-hydroxypropanoic acid

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1Cl)CC#N)N

DOS

IR

Vibrations