36937 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 7 6 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 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 22 12 23 7 8 19 5 7 13 14 6 9 8 10 15 16 17 18 11 20 12 21 12 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 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 2 6.3981 5.492 4.5981 4.5981 6.3981 5.492 3.732 3.732 2.866 2.866 5.8856 5.0874 7.0089 6.6071 5.0874 5.8856 6.9338 3.732 3.732 2 2 1 -1 -0.5208 1.0347 0.5 -0.5 0.5208 -1.0347 1 -1 0.5 -0.5 1.5137 1.5044 0.4147 1.1045 -1.5044 -1.5137 -0.8329 1.62 -1.62 1.62 -1.62 8 8 8 8 8 8 5 5 6 9 10 11 6 9 10 11 12 12 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 163 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07230000000000000000000000000000000000000003C4000000000000000B10000001E00100800000C04C19804300682C002008002204200008200002020000088800E8C8809262282911384700964D011899807B0D0B20EA0000100001040004000020000208000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,3,4-tetrahydroisoquinoline-6,7-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,3,4-tetrahydroisoquinoline-6,7-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,3,4-tetrahydroisoquinoline-6,7-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,3,4-tetrahydroisoquinoline-6,7-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,3,4-tetrahydroisoquinoline-6,7-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,3,4-tetrahydroisoquinoline-6,7-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H11NO2/c11-8-3-6-1-2-10-5-7(6)4-9(8)12/h3-4,10-12H,1-2,5H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MBFUSGLXKQWVDW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 165.078978594 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H11NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 165.19 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CNCC2=CC(=C(C=C21)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CNCC2=CC(=C(C=C21)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 52.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 165.078978594 12 0 0 0 0 0 0 0 1 -1