3806 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 6 7 8 8 9 10 10 11 12 12 13 6 19 7 9 5 6 7 8 9 10 12 11 14 13 11 15 16 13 17 18 1 1 2 2 2 1 1 1 1 2 1 2 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 4.6144 2.866 2.866 3.732 3.732 4.626 2.866 4.626 2.866 5.5321 5.5321 2 2 4.6188 6.0678 6.0678 1.4631 1.4631 5.1477 -1.8592 -1.8246 2.1754 -0.3246 0.6754 -0.8593 -0.8246 1.21 1.1754 -0.3454 0.6962 -0.3246 0.6754 1.83 -0.6575 1.0083 -0.6346 0.9854 -2.1754 8 8 8 8 8 8 4 4 5 6 8 10 5 6 8 10 11 11 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 280 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 1 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 0000037180703000000000000000000000000000000000000000304000000000000000810000001A00000800000C048098003006800002008802A05200000200002420000888010608C808263682151280714024E0110899878BC8B08E80000100001800000000020000300000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 5-hydroxynaphthalene-1,4-dione IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 5-hydroxynaphthalene-1,4-dione IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 5-hydroxynaphthalene-1,4-dione IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 5-oxidanylnaphthalene-1,4-dione IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 juglone InChI Standard 1 1.0.4 InChI nist.gov 2012.02.08 InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H InChIKey Standard 1 1.0.4 InChI nist.gov 2012.02.08 KQPYUDDGWXQXHS-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.02.08 1.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 174.031694 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C10H6O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 174.15284 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 C1=CC2=C(C(=O)C=CC2=O)C(=C1)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 C1=CC2=C(C(=O)C=CC2=O)C(=C1)O Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 54.4 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 174.031694 13 0 0 0 0 0 0 0 1 5