44142602 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 37 38 39 40 41 42 43 8 8 8 8 8 7 6 6 6 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 1 4 -1 6 1 1 1 2 2 3 4 5 6 7 7 7 7 8 8 8 9 10 10 11 11 11 12 13 13 14 14 15 15 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 9 16 18 41 16 6 6 24 9 11 27 28 10 12 15 12 13 16 18 29 30 31 14 32 17 19 17 33 34 35 36 20 37 21 38 22 23 24 39 25 40 26 26 42 43 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 19 14 37 20 38 21 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 37 38 39 40 41 42 43 11.5942 15.0583 10.6766 2 2.866 2.866 12.4583 9.7942 11.5942 9.7942 13.3263 10.6882 8.9282 8.0622 8.9282 10.6882 8.0622 14.1904 7.1962 6.3301 5.4641 4.5981 5.4641 3.732 4.5981 3.732 12.855 12.058 12.9296 13.7266 10.681 8.9282 8.9282 7.5252 14.5871 13.79 7.1962 6.3301 4.5981 6.001 15.5941 4.5981 3.1951 0.2119 1.2668 -1.3019 -0.2673 1.2327 0.2327 1.7568 1.2327 1.2535 0.2327 1.2602 1.7673 -0.2673 0.2327 1.7327 -0.302 1.2327 1.7635 -0.2673 0.2327 -0.2673 0.2327 -1.2673 -0.2673 -1.7673 -1.2673 2.2333 2.2302 0.7837 0.7868 2.3873 -0.8873 2.3527 1.5427 2.24 2.2369 -0.8873 0.8527 0.8527 -1.5773 1.5789 -2.3873 -1.5773 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 8 8 8 9 10 10 13 14 15 21 21 22 23 24 25 9 16 10 12 15 12 13 16 14 17 17 22 23 24 25 26 26 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 579 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A3800000000000000000000000000000000000000306080000000000000814000001E00040800000C0CA1980230C880104600890224D24B00820800242200288801006CCA08363280B59982710064C00108E987D8C8E08EC0000240001000008000048000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3-hydroxypropyl)-7-[(E)-2-(3-nitrophenyl)vinyl]isochromen-1-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3-hydroxypropyl)-7-[(E)-2-(3-nitrophenyl)ethenyl]-2-benzopyran-1-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3-hydroxypropyl)-7-[(<I>E</I>)-2-(3-nitrophenyl)ethenyl]isochromen-1-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3-hydroxypropyl)-7-[(E)-2-(3-nitrophenyl)ethenyl]isochromen-1-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[(E)-2-(3-nitrophenyl)ethenyl]-3-(3-oxidanylpropyl)isochromen-1-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3-hydroxypropyl)-7-[(E)-2-(3-nitrophenyl)vinyl]isocoumarin InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H17NO5/c22-10-2-5-18-13-16-9-8-15(12-19(16)20(23)26-18)7-6-14-3-1-4-17(11-14)21(24)25/h1,3-4,6-9,11-13,22H,2,5,10H2/b7-6+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YBNGZJJWQJREJV-VOTSOKGWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 351.11067264 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H17NO5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 351.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC(=C1)[N+](=O)[O-])C=CC2=CC3=C(C=C2)C=C(OC3=O)CCCO SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC(=C1)[N+](=O)[O-])/C=C/C2=CC3=C(C=C2)C=C(OC3=O)CCCO Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 92.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 351.11067264 26 0 0 0 1 1 0 0 1 -1