5391260 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 8 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 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 12 12 13 13 13 14 14 9 15 11 27 16 28 15 6 7 10 8 17 18 9 11 13 19 20 12 15 21 14 16 22 23 24 25 16 26 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 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 5.492 3.732 2 7.2622 5.492 5.4804 4.5981 6.3406 4.5981 6.3981 3.732 3.732 6.3291 2.866 6.3981 2.866 4.8712 5.2617 6.9499 6.5594 6.9338 3.732 5.7091 6.3219 6.949 2.3291 3.1951 2 1.9969 -1.0378 1.9622 1.9864 -0.0724 -1.0723 0.4623 -1.5823 1.4622 0.4414 -0.0377 1.9622 -2.5822 0.4623 1.4831 1.4622 -0.9576 -1.6525 -1.697 -1.0022 0.1294 2.5822 -2.5751 -3.2022 -2.5894 0.1523 -1.3478 2.5822 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 7 7 9 10 11 12 14 9 15 7 10 9 11 12 15 14 16 16 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 310 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0703800000000000000000000000000000000000000304000000000000000810000001A00000800000C04809800320E80000600880220D208000208002020000088000608C80C272286311A827A20A5C01508B90780E0AC0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 5,7-dihydroxy-4-propyl-chromen-2-one IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 5,7-dihydroxy-4-propyl-1-benzopyran-2-one IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 5,7-dihydroxy-4-propylchromen-2-one IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 5,7-bis(oxidanyl)-4-propyl-chromen-2-one IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 5,7-dihydroxy-4-propyl-coumarin InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C12H12O4/c1-2-3-7-4-11(15)16-10-6-8(13)5-9(14)12(7)10/h4-6,13-14H,2-3H2,1H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 HDPADVKOPBBPJW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 220.073559 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C12H12O4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 220.22128 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCCC1=CC(=O)OC2=CC(=CC(=C12)O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCC1=CC(=O)OC2=CC(=CC(=C12)O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 66.8 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 220.073559 16 0 0 0 0 0 0 0 1 33