54679630 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 7 8 8 9 9 10 11 12 12 6 13 7 18 10 19 13 6 7 8 9 12 11 14 10 15 11 16 13 17 1 1 1 1 1 1 2 2 1 1 1 2 2 1 2 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 6.0682 6.0682 2.5381 7.8003 5.2022 5.2022 6.0682 4.3083 4.3083 3.4022 3.4022 6.9343 6.9343 4.3154 4.3154 2.8665 7.4712 6.6052 2 -1.6377 1.3623 -1.6618 -1.6377 -0.1377 -1.1377 0.3623 0.397 -1.6723 -1.1585 -0.1169 -0.1377 -1.1377 1.017 -2.2923 0.1952 0.1723 1.6723 -1.3539 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 5 6 7 8 9 10 12 6 13 6 7 8 9 12 11 10 11 13 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 258 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 2 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 0000037180703800000000000000000000000000000000000000304000000000000000810000001A00000800000C04809800300E80000600880220D208000208002020000888000608C80C272286311A827A20A5C01508B90780E02C0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,7-dihydroxychromen-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,7-dihydroxy-1-benzopyran-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,7-dihydroxychromen-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,7-dihydroxychromen-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,7-bis(oxidanyl)chromen-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,7-dihydroxycoumarin InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H6O4/c10-5-1-2-6-7(11)4-9(12)13-8(6)3-5/h1-4,10-11H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CYSRKZFPSNZSCS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 178.02660867 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H6O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 178.14 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC2=C(C=C1O)OC(=O)C=C2O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC2=C(C=C1O)OC(=O)C=C2O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 66.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 178.02660867 13 0 0 0 0 0 0 0 1 -1