60196415 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 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 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 11 12 12 7 14 13 22 14 23 24 6 7 8 10 11 9 12 15 13 16 14 17 18 19 20 13 21 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 2 1 1 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 4.0682 0.5381 5.8003 2.9002 3.2022 4.0682 3.2022 2.3083 2.3083 4.9343 4.0682 1.4022 1.4022 4.9343 2.3154 2.3154 5.4712 4.6882 4.0682 3.4482 0.8665 0 3.4371 2.3632 0.6546 0.6305 0.6546 6.3044 2.1546 2.6546 1.1546 2.6893 0.62 2.1546 3.6546 2.1754 1.1338 1.1546 3.3092 0 2.4646 3.6546 4.2746 3.6546 2.4875 0.9384 6.6144 6.6144 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 5 6 7 8 9 10 12 7 14 6 7 8 10 9 12 13 14 13 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 257 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703800000000000000000000000000000000000000304000000000000000810000001A00000800000C04809800320E80000600880220D208000208002020000888000608C80C272286311A827A20A5C01508B90780E0AC0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 7-hydroxy-4-methyl-chromen-2-one;hydrate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 7-hydroxy-4-methyl-1-benzopyran-2-one;hydrate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 7-hydroxy-4-methylchromen-2-one;hydrate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 7-hydroxy-4-methylchromen-2-one;hydrate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-7-oxidanyl-chromen-2-one;hydrate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 hymecromone;hydrate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H8O3.H2O/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9;/h2-5,11H,1H3;1H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HRFJWEHVFMYQSS-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 194.05790880 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H10O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 194.18 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=O)OC2=C1C=CC(=C2)O.O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=O)OC2=C1C=CC(=C2)O.O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 47.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 194.05790880 14 0 0 0 0 0 0 0 2 -1