5954 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 6 6 6 6 6 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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 2 3 7 8 9 6 11 5 7 13 8 14 10 12 19 20 10 21 22 15 23 16 24 17 25 18 26 16 27 28 18 29 30 1 1 2 2 1 1 2 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 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 20 21 22 23 24 25 26 27 28 29 30 3.7841 2.918 3.8001 4.6501 3.7841 2.9021 4.6501 2.918 2.008 2 4.752 2.8937 5.5601 3.768 4.7688 3.8334 5.5681 4.666 5.187 2.3811 1.4747 1.4619 5.2829 2.3556 6.0934 3.2275 5.3093 3.8357 6.1062 4.6636 -0.1863 0.3137 -1.2278 1.3137 1.8137 -1.7555 0.3137 1.3137 -0.1931 -1.2347 -1.7484 -2.8405 1.8206 2.8552 -2.8333 -3.383 2.8622 3.383 0.0037 1.6237 0.1231 -1.5426 -1.4281 -3.1484 1.5044 3.159 -3.137 -4.003 3.1701 4.003 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 1 2 2 3 3 4 4 4 5 5 6 6 9 11 12 13 14 15 17 2 3 7 8 9 6 11 5 7 13 8 14 10 12 10 15 16 17 18 16 18 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 294 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 00000371C07800000000000000000000000000000000000000003060C1800000000000C15400001800000000000C008018003000C00000008002204200000200002000000888000000880820228011108020002080000888070080C00EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 benzo[a]anthracene IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 benzo[a]anthracene IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 benzo[a]anthracene IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 benzo[a]anthracene IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 benz[a]anthracene InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 DXBHBZVCASKNBY-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 5.8 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 228.0939 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C18H12 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 228.28788 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C2C(=C1)C=CC3=CC4=CC=CC=C4C=C32 SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C2C(=C1)C=CC3=CC4=CC=CC=C4C=C32 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 2011.09.13 228.0939 18 0 0 0 0 0 0 0 1 1