Geometry & MOs

Info

ID:	265377
PubChem CID:	103519022
Reduced:	BrN3O4C12H14 (1)
Stoich.:	AB3C4D12E14 (1)
Weight, g/mol:	353.93099
ΔH_f, kcal/mol:	-76.93
Dipole, Da:	5.56
IP(EA), eV:	-9.94(-1.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(3-bromo-5-nitropyridin-4-yl)sulfanylbenzoic acid

Drug info:

PubChemData

Smile

CC1(CCCC1NC2=C(C=NC=C2[N+](=O)[O-])Br)C(=O)O

DOS

IR

Vibrations