Geometry & MOs

Info

ID:	284726
PubChem CID:	104064435
Reduced:	BrFN3H11C14 (1)
Stoich.:	ABC3D11E14 (1)
Weight, g/mol:	344.04456
ΔH_f, kcal/mol:	15.49
Dipole, Da:	3.16
IP(EA), eV:	-8.4(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-bromo-5-octylsulfanylbenzoic acid

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C2=NC3=C(C=C(C=C3N2)Br)N)F

DOS

IR

Vibrations