Chromone-3-acrylic acid (CA) and its derivatives viz. 6-hydroxy chromone-3-acrylic acid (6-OH-CA) and 7-methoxy chromone-3-acrylic acid (7-Me-CA) were synthesized and studied for inhibition of Low Alloy Steel corrosion in 1 M H2SO4 at different concentration and temperature using Gravimetric, Polarization technique, EIS, AFM, DFT and MD calculations. Mass loss, Potentiodynamic Polarization and EIS results showed that inhibition efficiency increased with gradual increments in concentration of CA compounds. Polarization study revealed that these compounds act as mixed type inhibitors and Langmuir adsorption isotherm is fitted well for adsorption. The order of inhibition efficiency is 7-Me-CA (88.00%) > CA (96.37%) > 6-OH-CA (96.77%). A proposed inhibition mechanism has further been described including the support from all the experimental as well as theoretical techniques. © 2017 Elsevier B.V.