20230336 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 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 4 4 4 5 5 6 6 7 8 9 9 9 11 11 12 12 12 13 13 14 7 10 8 24 10 5 7 8 6 9 10 12 11 13 15 16 17 14 18 19 20 21 14 22 23 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 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 18 19 20 21 22 23 24 4.666 2.9176 6.3981 3.8 4.666 5.5321 3.8 2.9061 4.666 5.5321 2.9061 6.3981 2 2 5.286 4.666 4.046 2.9132 6.7081 6.935 6.0881 1.4643 1.4643 2.3843 -1.6581 1.3765 -1.6581 -0.1581 0.3419 -0.1581 -1.1581 0.3766 1.3419 -1.1581 -1.6927 0.3419 -0.1372 -1.1789 1.3419 1.9619 1.3419 -2.3127 -0.195 0.6519 0.8789 0.1748 -1.4909 1.6927 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 4 5 6 7 8 11 13 7 10 5 7 8 6 10 11 13 14 14 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 293 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 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 00000371C0703000000000000000000000000000000000000000304000000000000000810000001A00000800000C04809800320E80000600880220D208000208002020000888010608C80C272286311A827A20A5C01508B90780E0AC0E00000008000800000000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5-hydroxy-3,4-dimethyl-chromen-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-hydroxy-3,4-dimethyl-1-benzopyran-2-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-hydroxy-3,4-dimethylchromen-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-hydroxy-3,4-dimethylchromen-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3,4-dimethyl-5-oxidanyl-chromen-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-hydroxy-3,4-dimethyl-coumarin InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H10O3/c1-6-7(2)11(13)14-9-5-3-4-8(12)10(6)9/h3-5,12H,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OVZPCFZKCXEFJM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 190.062994177 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C11H10O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 190.19 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(=O)OC2=CC=CC(=C12)O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(=O)OC2=CC=CC(=C12)O)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 46.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 190.062994177 14 0 0 0 0 0 0 0 1 -1