5412990 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 8 9 9 9 11 11 12 12 12 13 13 7 10 14 24 10 5 7 8 6 9 10 12 11 13 15 16 17 18 14 19 20 21 22 14 23 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 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 23 24 6.0682 2.5381 7.8003 5.2022 6.0682 6.9343 5.2022 4.3083 6.0682 6.9343 4.3083 7.8003 3.4022 3.4022 4.3154 6.6882 6.0682 5.4482 4.3154 8.1103 8.3372 7.4903 2.8665 2 -1.4827 -1.5068 -1.4827 0.0173 0.5173 0.0173 -0.9827 0.552 1.5173 -0.9827 -1.5173 0.5173 0.0381 -1.0035 1.172 1.5173 2.1373 1.5173 -2.1373 -0.0196 0.8273 1.0543 0.3502 -1.1989 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 2011.04.04 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 00000371C0703000000000000000000000000000000000000000304000000000000000810000001A00000800000C04809800320E80000600880220D208000208002020000888010608C80C272286311A827A20A5C01508B90780E0AC0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 7-hydroxy-3,4-dimethyl-chromen-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 7-hydroxy-3,4-dimethyl-1-benzopyran-2-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 7-hydroxy-3,4-dimethylchromen-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 7-hydroxy-3,4-dimethylchromen-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3,4-dimethyl-7-oxidanyl-chromen-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 7-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)14-10-5-8(12)3-4-9(6)10/h3-5,12H,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QEEXKPYVMOIPKR-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.3 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=C1C=CC(=C2)O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(=O)OC2=C1C=CC(=C2)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