520752 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 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 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 11 12 12 12 13 15 15 16 16 16 10 15 13 15 14 16 5 9 22 6 12 17 7 10 8 11 9 18 19 20 21 13 14 23 24 25 26 14 27 28 29 30 31 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 5 4 6 12 17 3 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 2.5836 2.5836 4.3958 5.2778 4.3798 4.3958 5.2619 6.1719 6.1799 3.5298 5.2619 3.508 3.5298 4.3958 2 5.2619 4.3738 6.3764 6.7835 6.7899 6.3935 5.2754 5.7988 3.8118 2.9676 3.2043 1.5391 1.5391 4.9519 5.7988 5.5719 0.4601 -1.1494 -2.3446 2.2246 1.6969 0.6554 0.1554 0.6622 1.7038 0.1554 -0.8446 2.1868 -0.8446 -1.3446 -0.3446 -2.8446 2.3168 0.0769 0.7636 1.593 2.2859 2.8446 -1.1546 2.7273 2.4906 1.6464 0.0701 -0.7594 -3.3816 -3.1546 -2.3077 3 8 8 8 8 8 8 5 6 6 7 10 11 13 12 7 10 11 13 14 14 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 261 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07230000000000000000000000000000001200000003C4000000000000048B10000001E00100000000C2CC19807320E82C004008002204200008208002020000088800E8C881D272284B11BA4302A67D0158EA807B0F0BF0EA0000108001840004000021000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-methoxy-9-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-methoxy-9-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-methoxy-9-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-methoxy-9-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-methoxy-9-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-methoxy-9-methyl-6,7,8,9-tetrahydro-[1,3]dioxol[4,5-h]isoquinoline InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H15NO3/c1-7-10-8(3-4-13-7)5-9(14-2)11-12(10)16-6-15-11/h5,7,13H,3-4,6H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YEGBVDVRKMCCON-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 221.10519334 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H15NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 221.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C2=C3C(=C(C=C2CCN1)OC)OCO3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C2=C3C(=C(C=C2CCN1)OC)OCO3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 39.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 221.10519334 16 1 0 1 0 0 0 0 1 -1