5280953 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 8 7 7 6 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 2 2 2 3 3 4 4 4 5 5 6 7 8 9 9 10 10 11 11 12 13 14 15 15 15 16 16 16 12 16 6 7 17 8 14 5 7 9 6 11 8 10 15 13 18 12 19 14 20 13 21 22 23 24 25 26 27 28 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 2 1 2 1 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 2.672 6.1767 8.704 5.6767 6.6767 6.9857 5.3677 8.0011 4.9917 4.3523 7.3617 3.6493 3.9712 8.3822 8.2991 2 6.1767 5.1901 4.1675 7.1633 3.5581 8.7952 8.8909 8.4839 7.7073 1.5408 1.5834 2.4592 -0.0608 0.8518 -0.2724 -0.6871 -0.6871 0.264 0.264 0.4963 -1.4718 0.4963 -1.4718 -0.2724 -1.2631 -1.2631 1.4508 -0.8013 1.4718 -2.0592 1.0881 -2.0592 -1.7254 -1.7254 1.2661 2.0426 1.6356 -0.3847 -1.2605 -1.218 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 4 5 5 6 7 9 10 11 12 6 7 8 14 5 7 9 6 11 8 10 13 12 14 13 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 258 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07320000000000000000000000000000001600000003C400000000000005801FE00001E00100000000C0CC19E063EC6F2C99400A0033467440082882431322008D9203E7C980C66E2C4B19B94302866D019C8E80790D0F30EA0000002000200004000000400040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-methoxy-1-methyl-9H-pyrido[3,4-b]indole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-methoxy-1-methyl-9H-pyrido[3,4-b]indole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-methoxy-1-methyl-9<I>H</I>-pyrido[3,4-b]indole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-methoxy-1-methyl-9H-pyrido[3,4-b]indole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-methoxy-1-methyl-9H-pyrido[3,4-b]indole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-methoxy-1-methyl-9H-beta-carboline InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BXNJHAXVSOCGBA-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 212.094963011 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H12N2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 212.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC=CC2=C1NC3=C2C=CC(=C3)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC=CC2=C1NC3=C2C=CC(=C3)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 37.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 212.094963011 16 0 0 0 0 0 0 0 1 -1