54723149 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 9 8 8 8 8 6 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 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 10 11 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 10 12 9 31 11 12 7 9 12 11 23 24 9 10 14 15 13 18 19 16 25 17 26 17 27 28 20 29 21 30 22 32 22 33 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 1 1 1 2 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 26 27 28 29 30 31 32 33 10.7282 4.666 4.666 7.2641 6.3981 5.5321 6.3981 3.8 4.666 3.8 7.2641 5.5321 8.1301 2.9061 2.9061 2 2 8.9962 8.1301 9.8622 8.9962 9.8622 6.7966 5.9996 2.9132 2.9132 1.4643 1.4643 8.9962 7.5932 4.1291 10.3991 8.9962 1.7673 -1.7327 1.2673 -1.2327 -1.7327 -0.2327 0.2673 -0.2327 0.2673 -1.2327 -0.2327 -1.2327 0.2673 0.302 -1.7673 -0.2119 -1.2535 -0.2327 1.2673 0.2673 1.7673 1.2673 0.7423 0.7423 0.922 -2.3873 0.1002 -1.5656 -0.8527 1.5773 1.5773 -0.0427 2.3873 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 6 6 8 8 8 10 13 13 14 15 16 18 19 20 21 10 12 9 12 9 10 14 15 18 19 16 17 17 20 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 491 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0783900000000000000000000000000000000000000306080000000000000814000001B00000800000C04809808300E800006008802A0D208000208002420000888010608C80C273284351A827B20A5C01108B9878BC8B08E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-(4-fluorophenyl)-2-oxo-ethyl]-4-hydroxy-chromen-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-(4-fluorophenyl)-2-oxoethyl]-4-hydroxy-1-benzopyran-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-(4-fluorophenyl)-2-oxoethyl]-4-hydroxychromen-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-(4-fluorophenyl)-2-oxoethyl]-4-hydroxychromen-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-(4-fluorophenyl)-2-oxidanylidene-ethyl]-4-oxidanyl-chromen-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-(4-fluorophenyl)-2-keto-ethyl]-4-hydroxy-coumarin InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H11FO4/c18-11-7-5-10(6-8-11)14(19)9-13-16(20)12-3-1-2-4-15(12)22-17(13)21/h1-8,20H,9H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NXIMFUGLQXJZBQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 298.06413699 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H11FO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 298.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C(=C(C(=O)O2)CC(=O)C3=CC=C(C=C3)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C(=C(C(=O)O2)CC(=O)C3=CC=C(C=C3)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 63.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 298.06413699 22 0 0 0 0 0 0 0 1 -1