21814519 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 8 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 28 2 29 2 1 1 2 2 3 4 4 5 5 5 6 7 7 8 9 9 10 11 12 12 13 14 15 15 16 16 17 17 18 18 19 6 7 10 28 8 13 29 6 8 10 12 9 11 11 15 16 14 20 13 21 14 22 17 23 18 24 19 25 19 26 27 1 1 1 1 2 1 1 1 1 2 2 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 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 6.0682 4.3198 6.0682 2.5381 5.2022 5.2022 6.9343 6.0682 7.8003 4.3083 6.9343 4.3083 3.4022 3.4022 7.8003 8.6663 8.6663 9.5323 9.5323 7.4712 4.3154 2.8665 7.2634 8.6663 8.6663 10.0693 10.0693 3.7865 2 -0.9254 2.1092 2.0746 -0.9495 0.5746 -0.4254 -0.4254 1.0746 -0.9254 1.1093 0.5746 -0.9601 -0.4462 0.5954 -1.9254 -0.4254 -2.4254 -0.9254 -1.9254 0.8846 -1.58 0.9075 -2.2354 0.1946 -3.0454 -0.6154 -2.2354 2.4254 -0.6416 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 5 6 7 8 9 9 10 12 13 15 16 17 18 6 7 6 8 10 12 11 11 15 16 14 13 14 17 18 19 19 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 384 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703800000000000000000000000000000000000000306080000000000000814000001A00000800000C048098003006800006008802A05200000208002420000888010608C80C273686351A827960A5E01508B90788ECACCE20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5,7-dideuteriooxy-2-phenyl-chromen-4-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5,7-dideuteriooxy-2-phenyl-1-benzopyran-4-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5,7-dideuteriooxy-2-phenylchromen-4-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5,7-dideuteriooxy-2-phenylchromen-4-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5,7-dideuteriooxy-2-phenyl-chromen-4-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5,7-dideuteriooxy-2-phenyl-chromone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H/i/hD2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RTIXKCRFFJGDFG-ZSJDYOACSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 256.07046229 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H10O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 256.25 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 [2H]OC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)O[2H] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 66.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 256.07046229 19 0 0 0 0 0 0 2 1 -1