54676537 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 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 -1 7 1 1 1 2 2 3 4 5 6 7 8 8 8 8 9 9 10 10 10 11 11 12 13 13 15 15 16 16 17 18 19 19 20 20 21 21 23 23 23 24 24 25 25 26 14 18 12 40 14 17 7 7 22 9 10 11 27 12 14 17 28 29 15 16 13 18 21 19 30 20 31 23 24 22 32 22 33 25 34 35 36 37 26 38 26 39 41 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 8 9 10 11 27 3 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 4.666 4.666 6.3981 8.1301 10.7282 9.8622 9.8622 6.3981 5.5321 6.3981 7.2641 4.666 3.8 5.5321 8.1301 7.2641 7.2641 3.8 8.9962 8.1301 2.9061 8.9962 7.2641 2.9061 2 2 6.935 6.186 5.7875 8.1301 6.7272 9.5331 8.1301 2.9132 7.8841 7.2641 6.6441 2.9132 1.4643 4.1291 1.4643 -1.75 1.25 -1.75 1.25 -1.25 -2.75 -1.75 0.25 -0.25 1.25 -0.25 0.25 -0.25 -1.25 0.25 -1.25 1.75 -1.25 -0.25 -1.75 0.2847 -1.25 2.75 -1.7847 -0.2292 -1.2708 0.56 1.8326 1.1423 0.87 -1.56 0.06 -2.37 0.9046 2.75 3.37 2.75 -2.4046 0.0829 1.56 -1.5829 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 8 9 9 11 11 12 13 13 15 16 18 19 20 21 24 25 14 18 10 12 14 15 16 13 18 21 19 20 24 22 22 25 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 614 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07A3800000000000000000000000000000000000000306080000000000000814000001E00040800000D0C81980032CE801046008902A4D24B00820800202200288801066CCA0C273284B19B827A20E5C01108F90798CEE0AE88000000000800001000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-3-[1-(4-nitrophenyl)-3-oxo-butyl]chromen-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-1-benzopyran-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[1-(4-nitrophenyl)-3-oxidanylidene-butyl]-4-oxidanyl-chromen-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-3-[3-keto-1-(4-nitrophenyl)butyl]coumarin InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VABCILAOYCMVPS-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 353.08993720 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H15NO6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 353.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)CC(C1=CC=C(C=C1)[N+](=O)[O-])C2=C(C3=CC=CC=C3OC2=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)CC(C1=CC=C(C=C1)[N+](=O)[O-])C2=C(C3=CC=CC=C3OC2=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 109 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 353.08993720 26 1 0 1 0 0 0 0 1 9