1.0 2020-03-10 16:58:56 UTC 2020-04-22 18:55:12 UTC BMDB0095963 BMDB95963 Adrenochrome o-semiquinone AdcSq C9H10NO3 180.1806 180.066068191 (3,6-dihydroxy-1-methyl-2,3-dihydro-1H-indol-5-yl)oxidanyl 3,6-dihydroxy-1-methyl-2,3-dihydroindol-5-yloxidanyl CN1CC(O)C2=C1C=C(O)C([O])=C2 InChI=1S/C9H10NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-3,9,12-13H,4H2,1H3 YNKQTALYBHMWCC-UHFFFAOYSA-N belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. Organic compounds Organoheterocyclic compounds Indoles and derivatives Indoles and derivatives 1,2-aminoalcohols 1-hydroxy-2-unsubstituted benzenoids Aralkylamines Azacyclic compounds Dialkylarylamines Hydrocarbon derivatives Organopnictogen compounds Secondary alcohols 1,2-aminoalcohol 1-hydroxy-2-unsubstituted benzenoid Alcohol Amine Aralkylamine Aromatic heteropolycyclic compound Azacycle Benzenoid Dialkylarylamine Hydrocarbon derivative Indole or derivatives Organic nitrogen compound Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Secondary alcohol Tertiary aliphatic/aromatic amine Tertiary amine Aromatic heteropolycyclic compounds logp 0.11 ALOGPS logs -0.22 ALOGPS logp 0.64 ChemAxon pka_strongest_acidic 7.09 ChemAxon pka_strongest_basic -2.2 ChemAxon iupac (3,6-dihydroxy-1-methyl-2,3-dihydro-1H-indol-5-yl)oxidanyl ChemAxon average_mass 180.1806 ChemAxon mono_mass 180.066068191 ChemAxon smiles CN1CC(O)C2=C1C=C(O)C([O])=C2 ChemAxon formula C9H10NO3 ChemAxon inchi InChI=1S/C9H10NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-3,9,12-13H,4H2,1H3 ChemAxon inchikey YNKQTALYBHMWCC-UHFFFAOYSA-N ChemAxon polar_surface_area 43.7 ChemAxon refractivity 59.52 ChemAxon polarizability 18 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 14425 Specdb::CMs 40014 Specdb::CMs 131029 Specdb::CMs 138763 Specdb::MsMs 297829 Specdb::MsMs 297830 Specdb::MsMs 297831 Specdb::MsMs 3036500 Specdb::MsMs 3036501 Specdb::MsMs 3036502 Specdb::MsMs 3104348 Specdb::MsMs 3104349 Specdb::MsMs 3104350 Specdb::NmrOneD 97918 Specdb::NmrOneD 97919 Specdb::NmrOneD 97920 Specdb::NmrOneD 97921 Specdb::NmrOneD 97922 Specdb::NmrOneD 97923 Specdb::NmrOneD 97924 Specdb::NmrOneD 97925 Specdb::NmrOneD 97926 Specdb::NmrOneD 97927 Specdb::NmrOneD 97928 Specdb::NmrOneD 97929 Specdb::NmrOneD 97930 Specdb::NmrOneD 97931 Specdb::NmrOneD 97932 Specdb::NmrOneD 97933 Specdb::NmrOneD 97934 Specdb::NmrOneD 97935 Specdb::NmrOneD 97936 Specdb::NmrOneD 97937 FDB029198 132551346