2.0 2015-09-08 17:49:53 -0600 2015-09-08 17:49:53 -0600 ECMDB24175 M2MDB006292 3-Acetamidobutanal C6H11NO2 129.157 129.078978601 N-(4-oxobutan-2-yl)ethanimidic acid N-(4-oxobutan-2-yl)ethanimidic acid CC(CC=O)N=C(C)O InChI=1S/C6H11NO2/c1-5(3-4-8)7-6(2)9/h4-5H,3H2,1-2H3,(H,7,9) SOYLQPBXNGCSNB-UHFFFAOYSA-N logp 0.47 ALOGPS logs -1.53 ALOGPS solubility 3.80e+00 g/l ALOGPS logp -0.014 ChemAxon pka_strongest_acidic 7.95 ChemAxon pka_strongest_basic 4.65 ChemAxon iupac N-(4-oxobutan-2-yl)ethanimidic acid ChemAxon average_mass 129.157 ChemAxon mono_mass 129.078978601 ChemAxon smiles CC(CC=O)N=C(C)O ChemAxon formula C6H11NO2 ChemAxon inchi InChI=1S/C6H11NO2/c1-5(3-4-8)7-6(2)9/h4-5H,3H2,1-2H3,(H,7,9) ChemAxon inchikey SOYLQPBXNGCSNB-UHFFFAOYSA-N ChemAxon polar_surface_area 49.66 ChemAxon refractivity 34.16 ChemAxon polarizability 13.59 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 35817 Specdb::CMs 47839 Specdb::CMs 157092 Specdb::NmrOneD 51822 Specdb::NmrOneD 51823 Specdb::NmrOneD 51824 Specdb::NmrOneD 51825 Specdb::NmrOneD 51826 Specdb::NmrOneD 51827 Specdb::NmrOneD 51828 Specdb::NmrOneD 51829 Specdb::NmrOneD 51830 Specdb::NmrOneD 51831 Specdb::NmrOneD 51832 Specdb::NmrOneD 51833 Specdb::NmrOneD 51834 Specdb::NmrOneD 51835 Specdb::NmrOneD 51836 Specdb::NmrOneD 51837 Specdb::NmrOneD 51838 Specdb::NmrOneD 51839 Specdb::NmrOneD 51840 Specdb::NmrOneD 51841 Specdb::MsMs 25259 Specdb::MsMs 25260 Specdb::MsMs 25261 Specdb::MsMs 31817 Specdb::MsMs 31818 Specdb::MsMs 31819 Specdb::MsMs 2804418 Specdb::MsMs 2804419 Specdb::MsMs 2804420 Specdb::MsMs 2874158 Specdb::MsMs 2874159 Specdb::MsMs 2874160