5717398 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 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 1 1 2 2 3 4 4 5 5 6 7 7 7 8 9 9 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 5 11 6 11 14 15 19 6 8 9 8 10 12 20 10 21 22 23 24 13 25 14 26 15 16 17 27 18 28 19 29 30 1 1 1 1 2 1 2 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 12 7 25 13 26 14 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 9.8744 9.8744 4.5981 3.732 8.9282 8.9282 7.1962 8.0622 8.0622 7.1962 10.458 6.3301 5.4641 4.5981 3.732 2.866 2 2 2.866 8.0622 8.0622 6.6592 10.9189 10.9189 6.3301 5.4641 2.866 1.4631 1.4631 2.866 0.3047 -1.3047 1.5 -1 0 -1 0 0.5 -1.5 -1 -0.5 0.5 0 0.5 0 0.5 -0 -1 -1.5 1.12 -2.12 -1.31 -0.9147 -0.0853 1.12 -0.62 1.12 0.31 -1.31 -2.12 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 7 7 9 15 16 17 18 15 19 6 8 9 8 10 10 16 17 18 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 355 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 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 00000371C07230000000000000000000000000000001200000003C400000000000004801C000001E00000000000C0CC19E073C8E92081400A803B477440082882037222008D821BEECD81D26F2C4B5BBA4312A64C011CEE98798C8100E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-(1,3-benzodioxol-5-yl)-1-(2-pyridyl)prop-2-en-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-(1,3-benzodioxol-5-yl)-1-(2-pyridinyl)-2-propen-1-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>E</I>)-3-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylprop-2-en-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylprop-2-en-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-(1,3-benzodioxol-5-yl)-1-pyridin-2-yl-prop-2-en-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-(1,3-benzodioxol-5-yl)-1-(2-pyridyl)prop-2-en-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H11NO3/c17-13(12-3-1-2-8-16-12)6-4-11-5-7-14-15(9-11)19-10-18-14/h1-9H,10H2/b6-4+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DCFJNYDTJPKYMC-GQCTYLIASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 253.07389321 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H11NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 253.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1OC2=C(O1)C=C(C=C2)C=CC(=O)C3=CC=CC=N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1OC2=C(O1)C=C(C=C2)/C=C/C(=O)C3=CC=CC=N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 48.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 253.07389321 19 0 0 0 1 1 0 0 1 -1