192723 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 14 14 14 15 15 15 16 16 16 10 14 12 15 13 16 8 9 23 6 7 11 8 10 9 17 18 19 20 21 22 12 13 24 13 25 26 27 28 29 30 31 32 33 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 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 24 25 26 27 28 29 30 31 32 33 4.5981 2.866 2.866 7.2641 5.4641 5.4641 6.358 6.358 7.2641 4.5981 4.5981 3.732 3.732 3.732 2 2.866 6.7517 5.9534 5.9534 6.7517 7.875 7.4732 7.7998 4.5981 3.422 3.1951 4.042 2.31 1.4631 1.69 3.486 2.866 2.246 -1.75 -0.75 1.25 -0.2708 0.75 -0.25 1.2847 -0.7847 0.7708 -0.75 1.25 -0.25 0.75 -2.25 -0.25 2.25 1.7637 1.7544 -1.2544 -1.2637 0.6647 1.3545 -0.5829 1.87 -1.7131 -2.56 -2.7869 0.2869 0.06 -0.7869 2.25 2.87 2.25 8 8 8 8 8 8 5 5 6 10 11 12 6 11 10 12 13 13 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 224 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07230000000000000000000000000000000000000003C4000000000000000B10000001E00100000000C04C19806320682C004008002204200008208002020000088800E8C880D272284B11B84302A67D0158AA807B0F0BE0EA0000108001840004000021000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,7,8-trimethoxy-1,2,3,4-tetrahydroisoquinoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,7,8-trimethoxy-1,2,3,4-tetrahydroisoquinoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,7,8-trimethoxy-1,2,3,4-tetrahydroisoquinoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,7,8-trimethoxy-1,2,3,4-tetrahydroisoquinoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,7,8-trimethoxy-1,2,3,4-tetrahydroisoquinoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,7,8-trimethoxy-1,2,3,4-tetrahydroisoquinoline InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H17NO3/c1-14-10-6-8-4-5-13-7-9(8)11(15-2)12(10)16-3/h6,13H,4-5,7H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GOBKARNYNSWQFZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 223.12084340 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H17NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 223.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C(=C2CNCCC2=C1)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C(=C2CNCCC2=C1)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 39.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 223.12084340 16 0 0 0 0 0 0 0 1 -1