2.0 2015-09-08 17:48:54 -0600 2015-09-08 17:48:54 -0600 ECMDB24065 M2MDB006182 1-Pyrroline-5-carboxylic acid 1-Pyrroline-5-carboxylate C5H7NO2 113.1146 113.047678473 3,4-dihydro-2H-pyrrole-2-carboxylic acid 1-pyrroline-5-carboxylic acid OC(=O)C1CCC=N1 InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8) DWAKNKKXGALPNW-UHFFFAOYSA-N logp -0.01 ALOGPS logs -0.94 ALOGPS solubility 1.31e+01 g/l ALOGPS logp -2.3 ChemAxon pka_strongest_acidic 1.82 ChemAxon pka_strongest_basic 6.07 ChemAxon iupac 3,4-dihydro-2H-pyrrole-2-carboxylic acid ChemAxon average_mass 113.1146 ChemAxon mono_mass 113.047678473 ChemAxon smiles OC(=O)C1CCC=N1 ChemAxon formula C5H7NO2 ChemAxon inchi InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8) ChemAxon inchikey DWAKNKKXGALPNW-UHFFFAOYSA-N ChemAxon polar_surface_area 49.66 ChemAxon refractivity 27.4 ChemAxon polarizability 10.7 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 2878 Specdb::CMs 38013 Specdb::NmrOneD 319691 Specdb::NmrOneD 319692 Specdb::NmrOneD 319693 Specdb::NmrOneD 319694 Specdb::NmrOneD 319695 Specdb::NmrOneD 319696 Specdb::NmrOneD 319697 Specdb::NmrOneD 319698 Specdb::NmrOneD 319699 Specdb::NmrOneD 319700 Specdb::NmrOneD 319701 Specdb::NmrOneD 319702 Specdb::NmrOneD 319703 Specdb::NmrOneD 319704 Specdb::NmrOneD 319705 Specdb::NmrOneD 319706 Specdb::NmrOneD 319707 Specdb::NmrOneD 319708 Specdb::NmrOneD 319709 Specdb::NmrOneD 319710 Specdb::MsMs 28316 Specdb::MsMs 28317 Specdb::MsMs 28318 Specdb::MsMs 34874 Specdb::MsMs 34875 Specdb::MsMs 34876 Specdb::MsMs 1470821