179269 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 16 16 16 16 16 8 8 7 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 3 4 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 15 17 17 17 18 18 18 3 11 4 14 5 5 15 17 16 18 13 24 25 10 11 12 13 19 20 14 15 21 22 23 16 16 26 27 28 29 30 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 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 25 26 27 28 29 30 31 3.4088 3.4088 2.4339 2.4339 2 6.8547 5.073 5.9216 5.0846 5.073 4.1906 5.9906 5.9332 4.1906 5.9906 5.0846 7.7227 5.9332 4.4637 4.8543 6.5264 6.5425 6.152 6.455 5.3812 7.4148 8.2608 8.0306 6.2494 6.4665 5.617 -0.4654 1.7816 -0.2429 1.559 0.6581 1.6822 2.6927 -2.8864 -0.3766 -1.3765 0.1581 0.1372 -1.8865 1.1581 1.1789 1.6927 1.1856 3.2026 -1.2618 -1.9566 -0.1748 -2.0012 -1.3064 -3.2026 -3.1902 0.6474 0.8776 1.7237 2.6693 3.5188 3.736 8 8 8 8 8 8 9 9 11 12 14 15 11 12 14 15 16 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 260 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0723000700000000000000000000000000000000000300000000480000000010000001E04100000000C04C1D8063207804004008002204200000608002020000088920688880D262284B11B80302224D0110AA80790D0B00E2080018400046200410003080008C400000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(6,7-dimethoxy-1,2,3,4,5-benzopentathiepin-9-yl)ethanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(6,7-dimethoxy-1,2,3,4,5-benzopentathiepin-9-yl)ethanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(6,7-dimethoxy-1,2,3,4,5-benzopentathiepin-9-yl)ethanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(6,7-dimethoxy-1,2,3,4,5-benzopentathiepin-9-yl)ethanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(6,7-dimethoxy-1,2,3,4,5-benzopentathiepin-9-yl)ethanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(6,7-dimethoxy-1,2,3,4,5-benzopentathiepin-9-yl)ethylamine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H13NO2S5/c1-12-7-5-6(3-4-11)9-10(8(7)13-2)15-17-18-16-14-9/h5H,3-4,11H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HIKCOAGMCNIBMP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 338.95498453 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H13NO2S5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 339.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C2=C(C(=C1)CCN)SSSSS2)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C2=C(C(=C1)CCN)SSSSS2)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 171 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 338.95498453 18 0 0 0 0 0 0 0 1 1