23618496 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 11 12 12 7 14 13 22 14 6 7 8 10 11 9 12 15 13 16 14 17 18 19 20 13 21 1 1 1 1 2 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 2.6464 1.732 5.2622 0 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 0 6.1572 6.1813 6.1572 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 8 8 8 8 8 8 8 8 8 8 8 2 2 5 5 5 6 7 8 9 10 12 7 14 6 7 8 10 9 12 13 14 13 1 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 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 1 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 00000371C0703020000000000000000000000000000000000000304000000000000000810000001A00000800000C04809800320E80000600880220D208000208002020000888000608C80C272286311A827A20A5C01508B90780E0AC0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;7-hydroxy-4-methyl-chromen-2-one IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;7-hydroxy-4-methyl-1-benzopyran-2-one IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;7-hydroxy-4-methylchromen-2-one IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;4-methyl-7-oxidanyl-chromen-2-one IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;hymecromone InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C10H8O3.Na/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9;/h2-5,11H,1H3;/q;+1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 JGMQHDNPUCPRQE-UHFFFAOYSA-N Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 199.037113 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C10H8NaO3+ Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 199.158489 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 CC1=CC(=O)OC2=C1C=CC(=C2)O.[Na+] SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 CC1=CC(=O)OC2=C1C=CC(=C2)O.[Na+] Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 46.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 199.037113 14 0 0 0 0 0 0 0 2 9