5322246 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 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 4 4 4 4 5 5 6 6 7 7 7 8 9 9 10 10 11 11 11 12 12 14 14 8 13 15 27 13 5 7 16 17 6 9 8 10 11 18 19 12 13 20 14 21 22 23 24 15 25 15 26 1 1 1 1 2 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 3.732 7.2622 2 3.732 3.732 4.5981 2.866 4.5981 2.866 5.492 2.866 5.492 2.866 6.3981 6.3981 3.9441 4.3426 2.654 2.2554 2.3291 5.4848 2.246 2.866 3.486 5.4848 6.9338 7.8003 2.2327 2.2568 2.2327 -0.7673 0.2327 0.7327 -1.2673 1.7327 0.7327 0.198 -2.2673 2.2673 1.7327 0.7119 1.7535 -1.3499 -0.6597 -0.6847 -1.375 0.4227 -0.422 -2.2673 -2.8873 -2.2673 2.8873 0.3998 1.9489 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 6 8 9 10 12 14 8 13 6 9 8 10 12 13 14 15 15 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 283 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 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 00000371C0703000000000000000000000000000000000000000304000000000000000810000001A00000800000C04809800320E80000600880220D208000208002020000888000608C80C272286311A827A20A5C01508B90780E0AC0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 7-hydroxy-4-propyl-chromen-2-one IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 7-hydroxy-4-propyl-1-benzopyran-2-one IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 7-hydroxy-4-propylchromen-2-one IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 7-oxidanyl-4-propyl-chromen-2-one IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 7-hydroxy-4-propyl-coumarin InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C12H12O3/c1-2-3-8-6-12(14)15-11-7-9(13)4-5-10(8)11/h4-7,13H,2-3H2,1H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 GQJVOVBBBZRUBH-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 204.078644 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C12H12O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 204.22188 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCCC1=CC(=O)OC2=C1C=CC(=C2)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCC1=CC(=O)OC2=C1C=CC(=C2)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 46.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 204.078644 15 0 0 0 0 0 0 0 1 9