2.0 2015-09-08 17:49:46 -0600 2015-09-08 17:49:46 -0600 ECMDB24158 M2MDB006275 Acetamidopropanal C5H9NO2 115.1305 115.063328537 N-(3-oxopropyl)acetamide 3-acetamidopropanal CC(=O)NCCC=O InChI=1S/C5H9NO2/c1-5(8)6-3-2-4-7/h4H,2-3H2,1H3,(H,6,8) ARJPPNFIEQKVBB-UHFFFAOYSA-N logp -0.72 ALOGPS logs -0.46 ALOGPS solubility 4.02e+01 g/l ALOGPS logp -1.3 ChemAxon pka_strongest_acidic 15.66 ChemAxon pka_strongest_basic -1.6 ChemAxon iupac N-(3-oxopropyl)acetamide ChemAxon average_mass 115.1305 ChemAxon mono_mass 115.063328537 ChemAxon smiles CC(=O)NCCC=O ChemAxon formula C5H9NO2 ChemAxon inchi InChI=1S/C5H9NO2/c1-5(8)6-3-2-4-7/h4H,2-3H2,1H3,(H,6,8) ChemAxon inchikey ARJPPNFIEQKVBB-UHFFFAOYSA-N ChemAxon polar_surface_area 46.17 ChemAxon refractivity 29.22 ChemAxon polarizability 11.84 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 2806 Specdb::CMs 160795 Specdb::NmrOneD 97858 Specdb::NmrOneD 97859 Specdb::NmrOneD 97860 Specdb::NmrOneD 97861 Specdb::NmrOneD 97862 Specdb::NmrOneD 97863 Specdb::NmrOneD 97864 Specdb::NmrOneD 97865 Specdb::NmrOneD 97866 Specdb::NmrOneD 97867 Specdb::NmrOneD 97868 Specdb::NmrOneD 97869 Specdb::NmrOneD 97870 Specdb::NmrOneD 97871 Specdb::NmrOneD 97872 Specdb::NmrOneD 97873 Specdb::NmrOneD 97874 Specdb::NmrOneD 97875 Specdb::NmrOneD 97876 Specdb::NmrOneD 97877 Specdb::MsMs 23324 Specdb::MsMs 23325 Specdb::MsMs 23326 Specdb::MsMs 30122 Specdb::MsMs 30123 Specdb::MsMs 30124 Specdb::MsMs 2330307 Specdb::MsMs 2330308 Specdb::MsMs 2330309 Specdb::MsMs 2635678 Specdb::MsMs 2635679 Specdb::MsMs 2635680