5742561 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 32 33 34 35 36 8 8 8 7 7 6 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 1 1 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 13 13 14 14 14 15 16 16 17 17 18 19 19 20 20 21 21 22 8 14 11 16 18 5 6 25 9 27 7 10 12 13 11 12 10 17 23 15 24 15 26 16 28 29 30 31 32 18 19 20 21 33 22 34 22 35 36 1 1 1 1 2 1 1 1 1 1 1 2 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 9 5 10 17 19 18 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 32 33 34 35 36 10.0583 10.0583 4.1701 6.4617 5.4836 6.5662 7.4323 9.1643 4.9836 5.6527 9.1643 8.2983 7.4323 10.9643 8.2983 10.9643 3.989 3.5823 3.4013 2.5878 2.4067 2 5.5238 8.2983 6.9225 6.8953 5.2314 11.1734 11.5752 8.2983 11.5752 11.1734 3.6534 2.3356 2.0423 1.3834 -0.1676 1.9018 1.3578 -1.1274 -1.3354 -0.1329 0.3671 0.3671 -0.4693 0.2738 1.3671 -0.1329 1.3671 0.3463 1.8671 1.3879 -0.3648 0.5488 -1.1738 0.6533 -1.0693 -0.1557 0.8803 -0.7529 -1.5423 1.6771 -1.9018 -0.2374 0.4524 2.4871 1.2818 1.9716 -1.7402 1.2197 -1.5709 -0.0909 8 8 8 8 8 8 7 7 8 8 11 13 12 13 11 12 15 15 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 603 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371C07B3000000000000000000000000000000100000000344080000000000000910000001E00180000000C0CA198023006806204008802A452400082080020220218A801068CC80D262284B11B823822E4D0110AA9C7B0D0100E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6E)-6-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-dihydropyrazol-3-ylidene]cyclohexa-2,4-dien-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6E)-6-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-dihydropyrazol-3-ylidene]-1-cyclohexa-2,4-dienone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6<I>E</I>)-6-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-dihydropyrazol-3-ylidene]cyclohexa-2,4-dien-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6E)-6-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-dihydropyrazol-3-ylidene]cyclohexa-2,4-dien-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6E)-6-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-dihydropyrazol-3-ylidene]cyclohexa-2,4-dien-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6E)-6-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrazolin-3-ylidene]cyclohexa-2,4-dien-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H14N2O3/c20-15-4-2-1-3-12(15)14-10-13(18-19-14)11-5-6-16-17(9-11)22-8-7-21-16/h1-6,9-10,18-19H,7-8H2/b14-12+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IRRWWFIEDMGQGU-WYMLVPIESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 294.10044231 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H14N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 294.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1COC2=C(O1)C=CC(=C2)C3=CC(=C4C=CC=CC4=O)NN3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1COC2=C(O1)C=CC(=C2)C3=C/C(=C\4/C=CC=CC4=O)/NN3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 59.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 294.10044231 22 0 0 0 1 1 0 0 1 -1