27559 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 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 1 1 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 3 8 11 9 10 24 4 5 6 7 9 16 17 10 18 19 8 12 13 20 21 22 23 25 26 27 14 28 15 29 15 30 31 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 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 26 27 28 29 30 31 5.7895 2.5896 4.7895 4.4805 4.2437 3.5599 5.2895 6.0985 3.2665 2.72 6.3773 5.3824 7.0565 6.3307 7.1734 4.8229 4.1574 3.1293 3.8985 3.4562 2.7335 2.1026 2.5266 2 6.8789 6.7417 5.8757 4.8766 7.5538 6.3931 7.7407 1.0542 1.2433 1.0542 0.1032 1.8691 -0.2353 -0.4846 0.1032 1.9531 0.2712 1.8632 -1.5221 -0.3058 -1.9531 -1.3408 2.0904 2.4831 -0.6813 -0.7547 2.5433 2.2699 0.3281 -0.3179 1.4349 1.4988 2.3648 2.2277 -1.8807 0.0644 -2.5699 -1.5908 8 8 8 8 8 8 8 8 8 8 1 1 3 4 7 7 8 12 13 14 3 8 4 7 8 12 13 14 15 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 229 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 00000371E0730000000000000000000000000000000160000000300000000580000058B1F000001C00100000000C08C11E0432C0F3CC1000A0032462440082802021022008D8A03864980820E2C0D191842008609000C8C8071080C00E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-methyl-2,3,4,5-tetrahydro-1<I>H</I>-azepino[4,5-b]indole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-methyl-2,3,4,5-tetrahydro-1H-azepin[4,5-b]indole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H16N2/c1-15-12-5-3-2-4-10(12)11-6-8-14-9-7-13(11)15/h2-5,14H,6-9H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZBXDOQWPGBISAR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 200.131348519 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H16N2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 200.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=C(CCNCC2)C3=CC=CC=C31 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=C(CCNCC2)C3=CC=CC=C31 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 17 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 200.131348519 15 0 0 0 0 0 0 0 1 -1