9231 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 2 3 5 4 6 7 11 7 12 8 13 9 14 15 10 16 10 17 18 1 2 1 1 2 1 1 2 1 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 18 4.1881 4.1931 5.1328 5.1408 3.4032 3.4144 5.7204 2.4294 2.4384 2 5.3225 5.3364 3.5381 3.5554 6.3404 2.0404 2.0542 1.38 0.5039 -0.4961 0.8133 -0.7961 1.1235 -1.1235 0.0115 0.8961 -0.9058 -0.007 1.4036 -1.3845 1.7286 -1.7272 0.0146 1.3789 -1.3925 -0.0101 8 8 8 8 8 8 8 8 8 8 1 1 2 2 3 4 5 6 8 9 3 5 4 6 7 7 8 9 10 10 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 94.6 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0700000000000000000000000000000000180000000000000000600000000C10000001800000000000C008018003000C00000008002204200000200002000000888000000880820228011108020002080000888070080C00E80000000000000000000000000000000000008000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 azulene IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 azulene IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 azulene IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 azulene IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 azulene InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 CUFNKYGDVFVPHO-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 3.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 128.0626 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C10H8 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 128.17052 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C2C=CC=C2C=C1 SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C2C=CC=C2C=C1 Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 0 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 128.0626 10 0 0 0 0 0 0 0 1 1