11424846 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 17 8 8 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 2 2 3 4 4 4 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 14 15 15 15 16 16 5 8 14 5 6 9 10 7 17 12 14 11 18 19 13 20 12 21 13 16 22 23 15 24 25 26 27 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 11 8 13 16 1 27 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 2 4.9088 8.3509 5.6906 5.6906 6.5846 7.4906 3.9339 4.9088 6.5846 3.5 7.4906 3.9339 8.3547 9.2227 2.5 6.5774 3.3294 3.9339 5.0468 6.5774 8.0264 3.5473 8.9148 9.7608 9.5306 2.19 -1.3164 -1.5738 1.5738 0.0497 -0.9503 0.5843 0.0705 -1.3513 0.6732 -1.485 -0.4503 -0.9711 0.4506 0.5738 0.0772 -0.4503 1.2043 -1.4893 -1.9713 1.2776 -2.105 -1.2832 0.9354 -0.461 -0.2308 0.6153 0.0866 8 8 8 8 8 8 4 4 5 6 7 10 5 6 10 7 12 12 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 333 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0703000040000000000000000000000000000000000300000000400000000010000001A02000000000C07A098423206800004008802A05200000208002420000888010608C80C263284351A823920A4C01108A98788CCE0CE20000200000800004000040000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(3Z)-3-(chloromethylene)-1-benzoxepin-7-yl]ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(3Z)-3-(chloromethylidene)-1-benzoxepin-7-yl]ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(3<I>Z</I>)-3-(chloromethylidene)-1-benzoxepin-7-yl]ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(3Z)-3-(chloromethylidene)-1-benzoxepin-7-yl]ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(3Z)-3-(chloranylmethylidene)-1-benzoxepin-7-yl]ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(3Z)-3-(chloromethylene)-1-benzoxepin-7-yl]ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H11ClO2/c1-9(15)11-4-5-13-12(6-11)3-2-10(7-14)8-16-13/h2-7H,8H2,1H3/b10-7- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QEWSARCWWQPUSM-YFHOEESVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 234.0447573 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H11ClO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 234.68 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)C1=CC2=C(C=C1)OCC(=CCl)C=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)C1=CC2=C(C=C1)OC/C(=C\Cl)/C=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 26.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 234.0447573 16 0 0 0 1 1 0 0 1 -1