16188836 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 35 8 8 8 7 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 2 2 3 3 4 5 6 6 7 7 8 8 9 9 9 10 11 11 12 13 14 15 15 17 17 18 18 19 19 19 20 14 6 7 5 16 16 13 8 11 10 12 14 15 10 13 16 21 12 22 23 19 17 18 24 20 28 20 29 25 26 27 30 1 1 1 1 1 2 2 1 2 1 2 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 9 13 16 10 21 7 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 2 4.5411 3.3304 2.6918 4.244 3.732 4.232 3.732 4.4131 4.8198 2.923 3.232 4.9131 2.866 4.5981 3.435 2.866 4.5981 5.9076 3.732 5.4364 2.3334 2.8676 5.135 5.9724 6.5242 5.8428 2.3291 5.135 3.732 -1.9353 -0.3475 3.5286 1.8649 3.9353 -0.9353 0.6036 -1.9353 2.3261 1.4126 -0.3475 0.6036 3.1921 -2.4353 -2.4353 2.534 -3.4353 -3.4353 3.2967 -3.9353 1.3478 -0.5391 1.1052 -2.1253 2.6801 3.3615 3.9133 -3.7453 -3.7453 -4.5553 8 8 8 8 8 8 8 8 8 8 8 2 2 6 7 8 8 11 14 15 17 18 6 7 11 12 14 15 12 17 18 20 20 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 460 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C072300000100000000000000000000000012200000030000000000000000001C000001E0044000001AC0C819800320C80100440A803A0F208000208002420040888013608F80C263284351A823920A4C01108AB9788C8F08E00000000000080000000000000010000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z)-4-[[5-(2-bromophenyl)-2-furyl]methylene]-3-methyl-isoxazol-5-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z)-4-[[5-(2-bromophenyl)-2-furanyl]methylidene]-3-methyl-5-isoxazolone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4<I>Z</I>)-4-[[5-(2-bromophenyl)furan-2-yl]methylidene]-3-methyl-1,2-oxazol-5-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z)-4-[[5-(2-bromophenyl)furan-2-yl]methylidene]-3-methyl-1,2-oxazol-5-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z)-4-[[5-(2-bromophenyl)furan-2-yl]methylidene]-3-methyl-1,2-oxazol-5-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z)-4-[[5-(2-bromophenyl)-2-furyl]methylene]-3-methyl-2-isoxazolin-5-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H10BrNO3/c1-9-12(15(18)20-17-9)8-10-6-7-14(19-10)11-4-2-3-5-13(11)16/h2-8H,1H3/b12-8- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QEKJWVLLYXEGCP-WQLSENKSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 330.98441 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H10BrNO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 332.15 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NOC(=O)C1=CC2=CC=C(O2)C3=CC=CC=C3Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC\1=NOC(=O)/C1=C\C2=CC=C(O2)C3=CC=CC=C3Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 51.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 330.98441 20 0 0 0 1 1 0 0 1 -1