54719503 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 7 8 8 9 9 10 10 12 13 14 14 14 6 11 7 21 12 22 11 6 7 9 10 8 11 14 13 15 12 16 13 17 18 19 20 1 1 1 1 1 1 2 2 1 1 1 2 1 1 2 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 6.0682 6.0682 2.5381 7.8003 5.2022 5.2022 6.0682 6.9343 4.3083 4.3083 6.9343 3.4022 3.4022 7.8003 4.3154 4.3154 2.8665 8.1103 8.3372 7.4903 6.6052 2 -1.6377 1.3623 -1.6618 -1.6377 -0.1377 -1.1377 0.3623 -0.1377 0.397 -1.6723 -1.1377 -1.1585 -0.1169 0.3623 1.017 -2.2923 0.1952 -0.1746 0.6723 0.8993 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 11 6 7 9 10 8 11 13 12 13 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 295 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 00000371C0703800000000000000000000000000000000000000304000000000000000810000001A00000800000C04809800320E80000600880220D208000208002020000888010608C80C272286311A827A20A5C01508B90780E02C0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4,7-dihydroxy-3-methyl-chromen-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4,7-dihydroxy-3-methyl-1-benzopyran-2-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4,7-dihydroxy-3-methylchromen-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4,7-dihydroxy-3-methylchromen-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methyl-4,7-bis(oxidanyl)chromen-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4,7-dihydroxy-3-methyl-coumarin InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H8O4/c1-5-9(12)7-3-2-6(11)4-8(7)14-10(5)13/h2-4,11-12H,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JXLKPNKZNAMGOU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 192.04225873 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H8O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 192.17 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C2=C(C=C(C=C2)O)OC1=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C2=C(C=C(C=C2)O)OC1=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 66.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 192.04225873 14 0 0 0 0 0 0 0 1 -1