2.0 2015-09-08 17:49:11 -0600 2015-09-08 17:49:11 -0600 ECMDB24085 M2MDB006202 Gentisate aldehyde Gentisic acid aldehyde C7H6O3 138.1207 138.031694058 2,5-dihydroxybenzaldehyde 2,5-dihydroxybenzaldehyde OC1=CC(C=O)=C(O)C=C1 InChI=1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H CLFRCXCBWIQVRN-UHFFFAOYSA-N logp 1.02 ALOGPS logs -0.97 ALOGPS solubility 1.49e+01 g/l ALOGPS logp 1.73 ChemAxon pka_strongest_acidic 8.76 ChemAxon pka_strongest_basic -5.9 ChemAxon iupac 2,5-dihydroxybenzaldehyde ChemAxon average_mass 138.1207 ChemAxon mono_mass 138.031694058 ChemAxon smiles OC1=CC(C=O)=C(O)C=C1 ChemAxon formula C7H6O3 ChemAxon inchi InChI=1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H ChemAxon inchikey CLFRCXCBWIQVRN-UHFFFAOYSA-N ChemAxon polar_surface_area 57.53 ChemAxon refractivity 36.6 ChemAxon polarizability 12.84 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 1368 Specdb::CMs 14482 Specdb::CMs 31496 Specdb::CMs 32287 Specdb::CMs 38699 Specdb::CMs 149645 Specdb::NmrOneD 41442 Specdb::NmrOneD 41443 Specdb::NmrOneD 41444 Specdb::NmrOneD 41445 Specdb::NmrOneD 41446 Specdb::NmrOneD 41447 Specdb::NmrOneD 41448 Specdb::NmrOneD 41449 Specdb::NmrOneD 41450 Specdb::NmrOneD 41451 Specdb::NmrOneD 41452 Specdb::NmrOneD 41453 Specdb::NmrOneD 41454 Specdb::NmrOneD 41455 Specdb::NmrOneD 41456 Specdb::NmrOneD 41457 Specdb::NmrOneD 41458 Specdb::NmrOneD 41459 Specdb::NmrOneD 41460 Specdb::NmrOneD 41461 Specdb::MsMs 28952 Specdb::MsMs 28953 Specdb::MsMs 28954 Specdb::MsMs 35510 Specdb::MsMs 35511 Specdb::MsMs 35512 Specdb::MsMs 2248816 Specdb::MsMs 2807348 Specdb::MsMs 2807349 Specdb::MsMs 2807350 Specdb::MsMs 2898813 Specdb::MsMs 2898814 Specdb::MsMs 2898815