107838 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 7 7 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 2 2 2 3 3 3 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 4 9 20 6 8 21 4 5 7 6 8 14 15 16 17 9 10 18 19 11 12 22 13 23 13 24 25 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 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 4.5274 7.0547 5.0274 5.3364 5.7123 6.3518 4.0274 6.7328 3.7183 3.3424 2.7029 2.3219 2 5.1824 5.9387 6.8742 6.1122 6.7513 7.3466 4.5274 7.6607 3.5408 2.5182 1.9088 1.394 0.8518 -0.2724 -0.6871 0.264 -1.4718 0.4963 -0.6871 -1.2631 0.264 -1.4718 0.4963 -1.2631 -0.2724 -1.7936 -2.049 0.8302 1.0681 -1.8828 -1.351 1.4718 -0.1412 -2.0592 1.0881 -1.7254 -0.1412 8 8 8 8 8 8 8 8 8 8 1 1 3 3 7 7 9 10 11 12 4 9 4 7 9 10 11 12 13 13 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 193 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 2 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 00000371C07300000000000000000000000000000001600000003C400000000000005801F000001C00100000000C08C11E0430C0F2C99000A003246244008280202102200899A03864980860E2C09191942008609000C8C8071080C00E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,4,9-tetrahydro-1<I>H</I>-pyrido[3,4-b]indole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,4,9-tetrahydro-1H-beta-carboline InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H12N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-4,12-13H,5-7H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CFTOTSJVQRFXOF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 172.100048391 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H12N2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 172.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CNCC2=C1C3=CC=CC=C3N2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CNCC2=C1C3=CC=CC=C3N2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 27.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 172.100048391 13 0 0 0 0 0 0 0 1 1