10228 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 8 8 8 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 1 2 2 3 4 4 4 5 5 5 6 7 7 8 9 9 10 10 11 12 12 13 13 14 14 16 16 16 17 17 17 18 18 18 6 15 8 18 15 5 6 8 9 19 20 7 10 12 11 13 21 11 22 23 14 24 16 17 15 25 26 27 28 29 30 31 32 33 34 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 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 6.358 2.866 8.1282 4.5981 4.5981 5.4641 5.4641 3.732 3.732 4.5981 3.732 6.358 3.732 7.2641 7.2641 2.866 4.5981 2 4.8101 5.2087 3.1951 4.5981 3.1951 6.3509 7.7998 2.556 2.3291 3.176 4.2881 5.135 4.9081 2.31 1.4631 1.69 0.448 0.4827 0.4585 0.4827 -0.5173 0.9827 1.9827 0.9827 -1.0173 2.4827 1.9827 2.5173 -2.0173 2.0035 0.9619 -2.5173 -2.5173 0.9827 -1.0999 -0.4097 -0.7073 3.1027 2.2927 3.1373 2.3156 -1.9804 -2.8273 -3.0543 -3.0543 -2.8273 -1.9804 1.5196 1.2927 0.4457 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 6 7 7 8 10 12 14 6 15 6 8 7 10 12 11 11 14 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 366 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 00000371E0703000000000000000000000000000000000000000304000000000000000810000001A00000000000C04809802320E80000400880220D208000208002020000888000608C80C272284311A823A20A5C01508A98780E0EC0E20000208000800004000041000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-methoxy-8-(3-methylbut-2-enyl)chromen-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-methoxy-8-(3-methylbut-2-enyl)-1-benzopyran-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-methoxy-8-(3-methylbut-2-enyl)chromen-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-methoxy-8-(3-methylbut-2-enyl)chromen-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-methoxy-8-(3-methylbut-2-enyl)chromen-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-methoxy-8-(3-methylbut-2-enyl)coumarin InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H16O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4-6,8-9H,7H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MBRLOUHOWLUMFF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 244.109944368 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H16O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 244.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)OC)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)OC)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 35.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 244.109944368 18 0 0 0 0 0 0 0 1 -1