2.0 2015-09-08 17:48:30 -0600 2015-09-08 17:48:30 -0600 ECMDB24021 M2MDB006138 Indoleacetic acid Indoleacetate C10H9NO2 175.184 175.063328537 2-(1H-indol-3-yl)acetic acid β-indole-3-acetic acid OC(=O)CC1=CNC2=C1C=CC=C2 InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) SEOVTRFCIGRIMH-UHFFFAOYSA-N logp 1.87 ALOGPS logs -2.10 ALOGPS solubility 1.38e+00 g/l ALOGPS logp 1.71 ChemAxon pka_strongest_acidic 4.66 ChemAxon iupac 2-(1H-indol-3-yl)acetic acid ChemAxon average_mass 175.184 ChemAxon mono_mass 175.063328537 ChemAxon smiles OC(=O)CC1=CNC2=C1C=CC=C2 ChemAxon formula C10H9NO2 ChemAxon inchi InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) ChemAxon inchikey SEOVTRFCIGRIMH-UHFFFAOYSA-N ChemAxon polar_surface_area 53.09 ChemAxon refractivity 48.45 ChemAxon polarizability 17.74 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 2 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 450 Specdb::CMs 451 Specdb::CMs 452 Specdb::CMs 453 Specdb::CMs 454 Specdb::CMs 455 Specdb::CMs 1670 Specdb::CMs 1705 Specdb::CMs 2773 Specdb::CMs 27006 Specdb::CMs 30194 Specdb::CMs 30296 Specdb::CMs 30297 Specdb::CMs 30298 Specdb::CMs 30899 Specdb::CMs 30900 Specdb::CMs 31064 Specdb::CMs 31065 Specdb::CMs 32263 Specdb::CMs 37352 Specdb::CMs 132787 Specdb::CMs 140521 Specdb::CMs 1054012 Specdb::CMs 1054014 Specdb::CMs 1054016 Specdb::EiMs 597 Specdb::NmrOneD 1176 Specdb::NmrOneD 2682 Specdb::NmrOneD 3368 Specdb::NmrOneD 4916 Specdb::NmrOneD 4917 Specdb::MsMs 319 Specdb::MsMs 320 Specdb::MsMs 321 Specdb::MsMs 3569 Specdb::MsMs 3570 Specdb::MsMs 3571 Specdb::MsMs 3572 Specdb::MsMs 3573 Specdb::MsMs 3574 Specdb::MsMs 3575 Specdb::MsMs 3576 Specdb::MsMs 3577 Specdb::MsMs 3578 Specdb::MsMs 3579 Specdb::MsMs 3586 Specdb::MsMs 3587 Specdb::MsMs 3588 Specdb::MsMs 3589 Specdb::MsMs 12899 Specdb::MsMs 12900 Specdb::MsMs 12901 Specdb::MsMs 19571 Specdb::MsMs 19572 Specdb::MsMs 19573 Specdb::MsMs 20546 Specdb::NmrTwoD 993 Specdb::NmrTwoD 1201