Geometry & MOs

Info

ID:	58493
PubChem CID:	24702049
Reduced:	ON6C10H16 (1)
Stoich.:	AB6C10D16 (1)
Weight, g/mol:	339.95689
ΔH_f, kcal/mol:	44.97
Dipole, Da:	1.36
IP(EA), eV:	-8.72(-0.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(3-bromo-4-fluorophenyl)methylsulfanyl]benzoic acid

Drug info:

PubChemData

Smile

C1CN(CCN1C/C(=N/O)/N)C2=NC=CC=N2

DOS

IR

Vibrations