71559702 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 31 32 33 34 8 8 8 6 6 6 6 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 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 14 16 16 17 17 18 18 18 19 19 20 7 11 5 15 15 5 6 8 9 12 14 9 10 10 21 22 23 13 16 15 24 17 18 25 26 27 19 28 20 29 30 31 32 20 33 34 1 1 1 1 2 2 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 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 31 32 33 34 4.5981 8.0901 9.8602 7.1962 7.1962 8.0901 5.4641 6.3301 6.3301 5.4641 3.732 8.9962 3.732 8.0785 8.9962 2.866 2.866 4.5981 2 2 6.3301 6.3301 4.9272 9.5319 8.6985 8.0714 7.4586 2.866 2.866 4.9081 5.135 4.2881 1.4631 1.4631 -1.5 -1.5346 -1.5241 0 -1 0.5347 -1 0.5 -1.5 0 -1 0.0208 0 1.5346 -1.0208 -1.5 0.5 0.5 -1 0 1.12 -2.12 0.31 0.3329 1.5418 2.1546 1.5275 -2.12 1.12 -0.0369 0.81 1.037 -1.31 0.31 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 4 5 6 7 7 8 11 11 12 13 16 17 19 5 15 5 6 8 9 12 9 10 10 13 16 15 17 19 20 20 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 401 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 0 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 00000371C0783000000000000000000000000000000000000000306080000000000000814000001A00000000000C04809800320E80000400880220D208000208002020000888000608C80C272284311A823A20A5C01508A90780E0AC0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-7-(2-methylphenoxy)chromen-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-7-(2-methylphenoxy)-1-benzopyran-2-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-7-(2-methylphenoxy)chromen-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-7-(2-methylphenoxy)chromen-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-7-(2-methylphenoxy)chromen-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-7-(2-methylphenoxy)coumarin InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H14O3/c1-11-5-3-4-6-15(11)19-13-7-8-14-12(2)9-17(18)20-16(14)10-13/h3-10H,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CENONNHRUKSHAA-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 266.094294304 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H14O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 266.29 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=CC=C1OC2=CC3=C(C=C2)C(=CC(=O)O3)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=CC=C1OC2=CC3=C(C=C2)C(=CC(=O)O3)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 35.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 266.094294304 20 0 0 0 0 0 0 0 1 -1