5661014 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 29 30 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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 10 11 11 12 12 12 13 13 15 15 9 14 16 30 14 5 6 17 18 8 19 20 7 10 9 11 12 21 22 13 14 23 15 24 25 26 27 16 28 16 29 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 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 29 30 6.0682 2.5381 7.8003 6.0682 6.9343 6.0682 5.2022 6.9343 5.2022 6.9343 4.3083 7.8003 4.3083 6.9343 3.4022 3.4022 5.8562 5.4577 7.1463 7.5449 6.7222 6.3237 7.4712 4.3154 8.1103 8.3372 7.4903 4.3154 2.8665 2 -2.4827 -2.5068 -2.4827 0.5173 1.0173 -0.4827 -0.9827 2.0173 -1.9827 -0.9827 -0.448 2.5173 -2.5173 -1.9827 -0.9619 -2.0035 1.0999 0.4097 0.4347 1.125 2.5999 1.9097 -0.6727 0.172 1.9804 2.8273 3.0543 -3.1373 -0.6498 -2.1989 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 7 7 9 10 11 13 15 9 14 7 10 9 11 13 14 15 16 16 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 296 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703000000000000000000000000000000000000000304000000000000000810000001A00000800000C04809800320E80000600880220D208000208002020000888000608C80C272286311A827A20A5C01508B90780E0EC0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-butyl-7-hydroxy-chromen-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-butyl-7-hydroxy-1-benzopyran-2-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-butyl-7-hydroxychromen-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-butyl-7-hydroxychromen-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-butyl-7-oxidanyl-chromen-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-butyl-7-hydroxy-coumarin InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H14O3/c1-2-3-4-9-7-13(15)16-12-8-10(14)5-6-11(9)12/h5-8,14H,2-4H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BPCUVPFNRWFFIJ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 218.094294304 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H14O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 218.25 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC1=CC(=O)OC2=C1C=CC(=C2)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC1=CC(=O)OC2=C1C=CC(=C2)O 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 2021.05.07 218.094294304 16 0 0 0 0 0 0 0 1 -1