6254293 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 6 6 7 8 8 8 10 10 10 11 11 12 12 13 13 15 15 16 16 7 9 9 14 28 5 6 10 7 11 8 9 12 15 17 18 19 20 21 13 22 14 23 14 24 16 25 26 27 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 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 25 26 27 28 6.0682 7.8003 2.5381 6.0682 5.2022 6.9343 5.2022 7.8003 6.9343 6.0682 4.3083 4.3083 3.4022 3.4022 8.6663 9.5323 8.1988 7.4018 6.6882 6.0682 5.4482 4.3154 4.3154 2.8665 8.6663 10.0693 9.5323 2 -1.4827 -1.4827 -1.5068 0.5173 0.0173 0.0173 -0.9827 0.5173 -0.9827 1.5173 0.552 -1.5173 0.0381 -1.0035 0.0173 0.5173 0.9923 0.9923 1.5173 2.1373 1.5173 1.172 -2.1373 0.3502 -0.6027 0.2073 1.1373 -1.1989 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 5 6 7 11 12 13 7 9 5 6 7 11 9 12 13 14 14 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 343 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703000000000000000000000000000000000000000304000000000000000810000001A00000800000C04809800320E80000600880220D208000208002020000888010608C80C273286311A827A20A5C01508B90780E0AC0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-allyl-7-hydroxy-4-methyl-chromen-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 7-hydroxy-4-methyl-3-prop-2-enyl-1-benzopyran-2-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 7-hydroxy-4-methyl-3-prop-2-enylchromen-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 7-hydroxy-4-methyl-3-prop-2-enylchromen-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-7-oxidanyl-3-prop-2-enyl-chromen-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-allyl-7-hydroxy-4-methyl-coumarin InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H12O3/c1-3-4-11-8(2)10-6-5-9(14)7-12(10)16-13(11)15/h3,5-7,14H,1,4H2,2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MOHWJKLCRPGLEN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 216.078644241 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H12O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 216.23 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(=O)OC2=C1C=CC(=C2)O)CC=C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(=O)OC2=C1C=CC(=C2)O)CC=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 2021.05.07 216.078644241 16 0 0 0 0 0 0 0 1 -1