4624 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 8 9 9 10 11 11 8 21 10 22 12 23 7 19 20 6 7 13 14 8 9 15 16 11 10 17 12 12 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 2.5369 6.001 4.269 5.135 4.269 4.269 5.135 3.403 5.135 5.135 3.403 4.269 4.0569 3.6584 5.3471 5.7456 5.672 2.866 5.672 4.5981 2 6.538 3.732 0.25 -1.75 -2.75 2.75 1.25 0.25 1.75 -0.25 -0.25 -1.25 -1.25 -1.75 1.8326 1.1423 1.1674 1.8577 0.06 -1.56 3.06 3.06 -0.06 -1.44 -3.06 8 8 8 8 8 8 6 6 8 9 10 11 8 9 11 10 12 12 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 142 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0723000000000000000000000000000000000000000300000000000000000010000001E00100800000C04C1980430068040020080022042000002000020200000888006888809272282911380700125D015099807F0F0B40E21000108000840004200021000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(2-aminoethyl)benzene-1,2,4-triol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(2-aminoethyl)benzene-1,2,4-triol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(2-aminoethyl)benzene-1,2,4-triol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(2-aminoethyl)benzene-1,2,4-triol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(2-azanylethyl)benzene-1,2,4-triol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(2-aminoethyl)benzene-1,2,4-triol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H11NO3/c9-2-1-5-3-7(11)8(12)4-6(5)10/h3-4,10-12H,1-2,9H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DIVDFFZHCJEHGG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 169.07389321 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H11NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 169.18 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C(=CC(=C1O)O)O)CCN SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C(=CC(=C1O)O)O)CCN Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 86.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 169.07389321 12 0 0 0 0 0 0 0 1 -1