7314659 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 35 8 8 8 6 6 6 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 5 5 5 6 6 6 7 8 9 9 10 10 11 12 13 14 14 15 15 16 16 17 18 18 19 19 20 13 7 31 8 12 7 8 9 10 14 15 12 11 13 21 11 22 23 16 17 18 24 19 25 17 26 27 20 28 20 29 30 1 1 1 2 2 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 10 6 22 11 23 8 2 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 2.5593 4.3802 5.6906 2.5593 4.1906 7.1906 3.7568 5.1906 3.7568 6.6906 5.6906 2.7818 2.7818 6.6906 8.1906 2 2 7.1906 8.6906 8.1906 4.1433 7.0006 5.3806 6.0706 8.5006 1.4414 1.4414 6.8806 9.3106 8.5006 4.1537 1.4963 -2.2849 -1.4681 -2.7005 -0.6021 1.13 -1.503 -0.6021 0.2989 0.2639 0.2639 -1.7256 0.5214 1.996 1.13 -1.1021 -0.1021 2.862 1.996 2.862 0.7836 -0.273 0.8009 1.996 0.593 -1.3711 0.1669 3.399 1.996 3.399 -2.862 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 9 12 13 14 15 16 18 19 7 9 14 15 12 13 16 17 18 19 17 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 532 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0783000001000000000000000000000000000000000300000000400000000010000001A00400800018C048098003000800002008802A05200020200002020000888014000C808202280111080600020C0000889870080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromo-2-hydroxy-3-[(E)-3-phenylprop-2-enoyl]cyclohepta-2,4,6-trien-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromo-2-hydroxy-3-[(E)-1-oxo-3-phenylprop-2-enyl]-1-cyclohepta-2,4,6-trienone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromo-2-hydroxy-3-[(<I>E</I>)-3-phenylprop-2-enoyl]cyclohepta-2,4,6-trien-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromo-2-hydroxy-3-[(E)-3-phenylprop-2-enoyl]cyclohepta-2,4,6-trien-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromanyl-2-oxidanyl-3-[(E)-3-phenylprop-2-enoyl]cyclohepta-2,4,6-trien-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromo-2-hydroxy-3-[(E)-3-phenylacryloyl]cyclohepta-2,4,6-trien-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H11BrO3/c17-12-7-9-15(19)16(20)13(10-12)14(18)8-6-11-4-2-1-3-5-11/h1-10H,(H,19,20)/b8-6+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XKZOSKRQFRGZQG-SOFGYWHQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 329.98916 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H11BrO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 331.16 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C=CC(=O)C2=C(C(=O)C=CC(=C2)Br)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)/C=C/C(=O)C2=C(C(=O)C=CC(=C2)Br)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 54.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 329.98916 20 0 0 0 1 1 0 0 1 -1