70240715 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 8 8 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 4 5 5 6 6 7 7 8 8 10 10 11 11 12 13 14 14 15 15 9 12 9 4 5 6 7 8 9 14 12 16 10 17 11 18 13 19 13 20 21 22 15 23 24 25 1 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 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 4.5981 2.866 4.5981 4.5981 3.732 5.4641 5.4641 3.732 3.732 5.4641 3.732 5.4641 4.5981 2.866 2 6.001 6.001 3.1951 6.001 3.1951 6.001 4.5981 2.866 1.4631 2 -2.5 -2.5 -0.5 0.5 -1 -1 1 1 -2 2 2 -2 2.5 -0.5 -1 -0.69 0.69 0.69 2.31 2.31 -2.31 3.12 0.12 -0.69 -1.62 8 8 8 8 8 8 8 8 8 8 8 8 1 1 3 3 4 4 5 6 7 8 10 11 9 12 5 6 7 8 9 12 10 11 13 13 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 330 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703000000000000000000000000000000000000000304000000000000000010000001A00000000000C00A09802300880000400880220D208000208002020000888010000C808242280311080300020C00008A9070080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-phenyl-3-vinyl-pyran-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-ethenyl-4-phenyl-2-pyranone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-ethenyl-4-phenylpyran-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-ethenyl-4-phenylpyran-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-ethenyl-4-phenyl-pyran-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-phenyl-3-vinyl-pyran-2-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H10O2/c1-2-11-12(8-9-15-13(11)14)10-6-4-3-5-7-10/h2-9H,1H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PEAOZNMDOLCBBH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 198.068079557 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H10O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 198.22 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C=CC1=C(C=COC1=O)C2=CC=CC=C2 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C=CC1=C(C=COC1=O)C2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 26.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 198.068079557 15 0 0 0 0 0 0 0 1 -1