5280378 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 8 8 8 8 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 2 3 3 4 4 5 5 5 6 6 6 7 7 9 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 20 20 20 9 10 8 19 20 15 29 7 8 10 8 9 11 13 14 12 21 16 22 15 25 17 23 18 24 16 26 19 27 19 28 30 31 32 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 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 6.0682 6.0682 10.3984 2.5381 6.9343 5.2022 7.8003 6.0682 5.2022 6.9343 4.3083 4.3083 8.6663 7.8003 3.4022 3.4022 9.5323 8.6663 9.5323 11.2644 7.4712 4.3154 8.6663 7.2634 4.3154 2.8665 10.0693 8.6663 2 10.9544 11.8013 11.5744 -1.7327 1.2673 1.7673 -1.7568 -0.2327 -0.2327 0.2673 0.2673 -1.2327 -1.2327 0.302 -1.7673 -0.2327 1.2673 -1.2535 -0.2119 0.2673 1.7673 1.2673 1.2673 -1.5427 0.922 -0.8527 1.5773 -2.3873 0.1002 -0.0427 2.3873 -1.4489 0.7304 0.9573 1.8043 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 6 6 7 7 9 11 12 13 14 15 17 18 9 10 8 10 8 9 11 13 14 12 16 15 17 18 16 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 395 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0783800000000000000000000000000000000000000306080000000000000814000001A00000800000C04A098023206800006008802A05200000208002420000888010608C80C273686351A80716025E01508B98788ECFCCE20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-hydroxy-3-(4-methoxyphenyl)chromen-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-hydroxy-3-(4-methoxyphenyl)-1-benzopyran-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-hydroxy-3-(4-methoxyphenyl)chromen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-hydroxy-3-(4-methoxyphenyl)chromen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-methoxyphenyl)-7-oxidanyl-chromen-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-hydroxy-3-(4-methoxyphenyl)chromone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HKQYGTCOTHHOMP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 268.07355886 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H12O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 268.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 55.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 268.07355886 20 0 0 0 0 0 0 0 1 -1