10382150 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 58 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 3 5 -1 2 2 3 3 4 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 12 13 13 8 15 14 23 15 24 7 8 9 11 12 10 13 16 14 17 15 18 19 20 21 14 22 1 1 1 1 2 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 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 2.1987 1.732 5.2622 0 3.0647 2.5981 1.732 2.5981 3.492 3.492 0.866 1.732 4.3981 4.3981 0.866 3.4848 3.4848 0.3291 1.112 1.732 2.3521 4.9338 5.8003 3.6016 0.5 6.1572 6.1813 6.1572 0 4.6572 4.1572 5.6572 4.1225 6.1918 4.6572 3.1572 4.6364 5.678 5.6572 3.5026 6.8118 4.3472 3.1572 2.5372 3.1572 4.3243 5.8734 0.31 8 8 8 8 8 8 8 8 8 8 8 2 2 6 6 6 7 8 9 10 11 13 8 15 7 8 9 11 10 13 14 15 14 2 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 257 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 2 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371C0703800000000000000000008000000000000000000304000000000000000810000001A00000800000C04809800320E80000600880220D208000208002020000888000608C80C272286311A827A20A5C01508B90780E0AC0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 cerium(3+);7-hydroxy-4-methyl-chromen-2-one;hydroxide IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 cerium(3+);7-hydroxy-4-methyl-1-benzopyran-2-one;hydroxide IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 cerium(3+);7-hydroxy-4-methylchromen-2-one;hydroxide IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 cerium(3+);4-methyl-7-oxidanyl-chromen-2-one;hydroxide IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 cerium(3+);hymecromone;hydroxide InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C10H8O3.Ce.H2O/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9;;/h2-5,11H,1H3;;1H2/q;+3;/p-1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 KIHGNSDEXPLKCF-UHFFFAOYSA-M Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 332.955522 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C10H9CeO4+2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 333.29206 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 CC1=CC(=O)OC2=C1C=CC(=C2)O.[OH-].[Ce+3] SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 CC1=CC(=O)OC2=C1C=CC(=C2)O.[OH-].[Ce+3] Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 47.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 332.955522 15 0 0 0 0 0 0 0 3 9