10286 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 3 3 4 5 5 6 7 7 8 8 9 10 10 11 4 11 6 4 5 6 7 8 12 10 9 13 9 14 15 11 16 17 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 4.666 4.666 3.8 3.8 2.9061 4.666 2.9061 2 2 5.5321 5.5321 2.9132 2.9132 1.4643 1.4643 6.069 6.069 -1.4827 1.5173 0.0173 -0.9827 0.552 0.5173 -1.5173 0.0381 -1.0035 0.0173 -0.9827 1.172 -2.1373 0.3502 -1.3156 0.3273 -1.2927 8 8 8 8 8 8 8 8 8 8 8 1 1 3 3 3 4 5 6 7 8 10 4 11 4 5 6 7 8 10 9 9 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 196 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180703000000000000000000000000000000000000000304000000000000000810000001A00000000000C04A098023006800004008802A05200000208002420000888010608C80C263684351A80316024E01108A98788C8A08E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 chromen-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-benzopyran-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 chromen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 chromen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 chromen-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 chromone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OTAFHZMPRISVEM-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 146.036779430 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H6O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 146.14 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C(=O)C=CO2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C(=O)C=CO2 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 2021.10.14 146.036779430 11 0 0 0 0 0 0 0 1 -1