71536666 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 8 8 8 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 2 2 3 4 4 4 5 6 6 7 7 8 9 9 10 10 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 6 7 5 19 19 5 10 12 8 8 11 9 13 20 14 15 11 21 22 16 23 17 24 18 25 26 27 28 19 29 18 30 31 1 1 1 1 2 2 1 1 1 2 1 1 2 1 2 1 2 1 1 2 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 4.5981 8.0901 9.8602 7.1962 7.1962 5.4641 3.732 6.3301 3.732 6.3301 5.4641 8.0901 2.866 2.866 4.5981 8.9962 2 2 8.9962 6.3301 6.3301 4.9272 8.0829 2.866 2.866 4.9081 5.135 4.2881 9.5319 1.4631 1.4631 -1 -1.0347 -1.0241 0.5 -0.5 -0.5 -0.5 -1 0.5 1 0.5 1.0347 -1 1 1 0.5208 -0.5 0.5 -0.5208 -1.62 1.62 0.81 1.6546 -1.62 1.62 0.4631 1.31 1.5369 0.8329 -0.81 0.81 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 4 5 6 6 7 7 9 10 12 13 14 16 17 5 19 5 10 12 8 8 11 9 13 14 11 16 17 18 19 18 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 363 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0783000000000000000000000000000000000000000306080000000000000814000001A00000000000C04809800320E80000400880220D208000208002020000888000608C80C272284311A823A20A5C01508A98780E02C0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-(2-methylphenoxy)chromen-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-(2-methylphenoxy)-1-benzopyran-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-(2-methylphenoxy)chromen-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-(2-methylphenoxy)chromen-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-(2-methylphenoxy)chromen-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-(2-methylphenoxy)coumarin InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H12O3/c1-11-4-2-3-5-14(11)18-13-8-6-12-7-9-16(17)19-15(12)10-13/h2-10H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LSQYIWGGNXABHH-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 252.078644241 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H12O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 252.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=CC=C1OC2=CC3=C(C=C2)C=CC(=O)O3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=CC=C1OC2=CC3=C(C=C2)C=CC(=O)O3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 35.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 252.078644241 19 0 0 0 0 0 0 0 1 -1