5281404 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 7 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 2 2 3 3 3 4 5 5 6 7 8 8 9 9 10 10 11 11 12 13 14 14 14 4 6 15 7 13 4 5 8 7 6 9 10 14 13 16 11 17 12 18 12 19 21 20 22 23 24 1 1 1 2 1 2 1 1 1 1 2 2 1 2 1 1 1 1 1 2 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 4.5274 7.0547 5.0274 5.3364 4.0274 3.7183 6.3518 5.7123 3.3424 2.7029 2.3219 2 6.7328 6.6498 4.5274 5.5139 3.5408 2.5182 1.9088 7.1459 1.394 7.2416 6.8345 6.058 0.8518 -0.2724 -0.6871 0.264 -0.6871 0.264 0.4963 -1.4718 -1.4718 0.4963 -1.2631 -0.2724 -1.2631 1.4508 1.4718 -2.0592 -2.0592 1.0881 -1.7254 -1.7254 -0.1412 1.2661 2.0426 1.6356 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 3 3 3 4 5 5 6 8 9 10 11 4 6 7 13 4 5 8 7 6 9 10 13 11 12 12 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 216 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07300000000000000000000000000000001600000003C400000000000005801FE00001C00100000000C08C11E043EC0F2C99000A0033467440082802431122008D9203874980860E2C09191942008609000C8C8071080C00E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 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 1-methyl-9H-pyrido[3,4-b]indole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 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 1-methyl-9H-pyrido[3,4-b]indole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-9H-pyrido[3,4-b]indole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-9H-beta-carboline InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PSFDQSOCUJVVGF-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 2021.10.14 182.084398327 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H10N2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 182.22 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC=CC2=C1NC3=CC=CC=C23 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC=CC2=C1NC3=CC=CC=C23 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 28.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 182.084398327 14 0 0 0 0 0 0 0 1 -1