Geometry & MOs

Info

ID:	198716
PubChem CID:	79140837
Reduced:	BrNSF2H10C13 (1)
Stoich.:	ABCD2E10F13 (1)
Weight, g/mol:	225.08235
ΔH_f, kcal/mol:	-44.01
Dipole, Da:	3.23
IP(EA), eV:	-8.28(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(5-amino-2-methylphenyl)sulfanylbutanoic acid

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1SCC2=C(C=C(C=C2)Br)F)F)N

DOS

IR

Vibrations