9149 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 2 3 5 4 8 6 10 7 14 15 9 11 7 16 17 12 18 12 19 13 20 13 21 22 23 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 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 3.7389 2.8729 4.605 2.8729 3.7229 4.605 3.7389 2.0134 2.8457 5.515 4.6209 2 5.523 2.6608 2.2623 5.1419 3.7389 1.4788 2.8259 6.0483 4.6185 1.4571 6.0611 -0.2154 0.2846 0.2846 1.2846 -1.2569 1.2846 1.7846 -0.2101 -1.7196 -0.2222 -1.7846 -1.2018 -1.2638 1.8672 1.177 1.5946 2.4046 0.1038 -2.3393 0.094 -2.4046 -1.5011 -1.5717 8 8 8 8 8 8 8 8 8 8 8 1 1 1 2 3 5 5 8 9 10 11 2 3 5 8 10 9 11 12 12 13 13 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 216 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 0 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 0 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 00000371C0700000000000000000000000000000000000000000306080000000000000C15000001800000000000C008018003000C00000008002204200000200002000000888000000880820228011108020002080000888070080C00E80000200001000000000040000200000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 1H-phenalene IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 1H-phenalene IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 1H-phenalene IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 1H-phenalene IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 1H-phenalene InChI Standard 1 1.0.4 InChI nist.gov 2012.02.08 InChI=1S/C13H10/c1-4-10-6-2-8-12-9-3-7-11(5-1)13(10)12/h1-8H,9H2 InChIKey Standard 1 1.0.4 InChI nist.gov 2012.02.08 XDJOIMJURHQYDW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 166.07825 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C13H10 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 166.2185 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 C1C=CC2=CC=CC3=C2C1=CC=C3 SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 C1C=CC2=CC=CC3=C2C1=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 0 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 166.07825 13 0 0 0 0 0 0 0 1 1