7219 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 6 6 7 7 8 8 9 2 3 6 4 10 11 5 7 5 12 13 8 14 9 15 9 16 17 1 1 2 1 1 1 1 2 2 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 3.732 4.6783 3.732 5.2619 4.6783 2.866 2.866 2 2 5.2156 4.4272 5.8819 4.8709 2.866 2.866 1.4631 1.4631 0.5 0.8047 -0.5 0 -0.8047 1 -1 0.5 -0.5 1.114 1.3716 0 -1.394 1.62 -1.62 0.81 -0.81 8 8 8 8 8 8 1 1 3 6 7 8 3 6 7 8 9 9 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 124 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 00000371C0700000000000000000000000000000000100000000300000000000000040010000001800000000000C008018003000800000008002204200000200002000000888000000880820228011108020002080000888070080800E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 1H-indene IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 1H-indene IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 1H-indene IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 1H-indene IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 1H-indene InChI Standard 1 1.0.4 InChI nist.gov 2012.02.08 InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2 InChIKey Standard 1 1.0.4 InChI nist.gov 2012.02.08 YBYIRNPNPLQARY-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.02.08 2.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 116.0626 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C9H8 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 116.15982 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 C1C=CC2=CC=CC=C21 SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 C1C=CC2=CC=CC=C21 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 2012.02.08 116.0626 9 0 0 0 0 0 0 0 1 1