Geometry & MOs

Info

ID:	320638
PubChem CID:	126662240
Reduced:	ClFSN3O6C29H31 (1)
Stoich.:	ABCD3E6F29G31 (1)
Weight, g/mol:	277.01137
ΔH_f, kcal/mol:	-239.23
Dipole, Da:	6.6
IP(EA), eV:	-8.49(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R,3R)-3-(4-bromo-2-fluoroanilino)butane-1,2-diol

Drug info:

PubChemData

Smile

CCOC1=NN2CCCCC2=C1S(=O)(=O)N3CC(OC4=C3C=C(C=C4)/C=C(\C)/C5=C(C=CC=C5Cl)F)CCC(=O)O

DOS

IR

Vibrations