613552 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 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 2 3 3 3 4 5 5 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 4 5 6 4 6 8 10 6 7 9 18 11 19 13 14 12 20 12 21 22 15 23 16 24 17 25 17 26 27 1 1 2 1 1 2 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 5 1 6 7 9 18 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 4.6783 4.9889 3.732 3.732 5.2619 4.6783 6.2619 2.866 6.7619 2.866 2 2 7.7619 6.2619 8.2619 6.7619 7.7619 6.5719 2.866 2.866 1.4631 1.4631 8.0719 5.6419 8.8819 6.4519 8.0719 -0.3833 2.1767 0.9214 -0.0786 0.4214 1.2261 0.4214 1.4214 -0.4446 -0.5786 0.9214 -0.0786 -0.4446 -1.3106 -1.3106 -2.1767 -2.1767 0.9583 2.0414 -1.1986 1.2314 -0.3886 0.0923 -1.3106 -1.3106 -2.7136 -2.7136 8 8 8 1 8 8 8 8 8 8 8 8 8 3 3 4 5 8 9 9 10 11 13 14 15 16 4 8 10 7 11 13 14 12 12 15 16 17 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 326 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703000000000000000000000000000000120000000306000000000000048014000001A00000000000C048098003006800004008802A05200020208002420000888014608C80C263684351E823960A4E01108A98788C8A08E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-benzylidenebenzofuran-3-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(phenylmethylene)-3-benzofuranone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-benzylidene-1-benzofuran-3-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-benzylidene-1-benzofuran-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(phenylmethylidene)-1-benzofuran-3-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-benzalcoumaran-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H10O2/c16-15-12-8-4-5-9-13(12)17-14(15)10-11-6-2-1-3-7-11/h1-10H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OMUOMODZGKSORV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 222.068079557 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H10O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 222.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C=C2C(=O)C3=CC=CC=C3O2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C=C2C(=O)C3=CC=CC=C3O2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 26.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 222.068079557 17 0 0 0 1 0 1 0 1 -1