8671 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 31 32 33 34 35 36 6 6 6 6 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 1 1 2 2 3 3 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 11 12 13 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 2 6 12 5 11 4 6 14 5 13 24 23 8 12 15 11 16 10 14 17 13 18 25 26 27 28 19 30 20 29 21 32 22 31 20 34 33 22 35 36 1 2 1 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 7.407 7.407 5.675 5.675 6.541 6.541 9.207 9.207 3.8749 3.8749 8.301 8.301 4.781 4.781 10.1382 10.1382 2.9438 2.9438 11.082 11.082 2 2 6.541 6.541 8.2938 8.2938 4.7882 4.7882 10.131 10.131 2.951 2.951 11.6177 11.6177 1.4643 1.4643 0.5 -0.5 0.5 -0.5 -1 1 0.5208 -0.5208 0.5208 -0.5208 -1.0347 1.0347 -1.0347 1.0347 1.0777 -1.0777 1.0777 -1.0777 0.5425 -0.5425 0.5425 -0.5425 1.62 -1.62 -1.6546 1.6546 -1.6546 1.6546 -1.6977 1.6977 -1.6977 1.6977 -0.8546 0.8546 0.8546 -0.8546 8 8 8 8 8 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 3 4 4 7 7 7 8 8 9 9 9 10 10 15 16 17 18 19 21 2 6 12 5 11 4 6 14 5 13 8 12 15 11 16 10 14 17 13 18 19 20 21 22 20 22 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.04.04 325 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.04.04 0 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.04.04 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.04.04 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.04.04 00000371C07800000000000000000000000000000000000000003060C1830000000000C15400001800000000000C008018003000C00000008002204200000200002000000888000000880820228011108020002080000888070080C00EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.04.04 pentacene IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.04.04 pentacene IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.04.04 pentacene IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.04.04 pentacene IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.04.04 pentacene InChI Standard 1 1.0.3 InChI nist.gov 2011.04.04 InChI=1S/C22H14/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1/h1-14H InChIKey Standard 1 1.0.3 InChI nist.gov 2011.04.04 SLIUAWYAILUBJU-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.04.04 6.7 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 278.10955 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 C22H14 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 278.34656 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.04.04 C1=CC=C2C=C3C=C4C=C5C=CC=CC5=CC4=CC3=CC2=C1 SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.04.04 C1=CC=C2C=C3C=C4C=C5C=CC=CC5=CC4=CC3=CC2=C1 Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.04.04 0 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 278.10955 22 0 0 0 0 0 0 0 1 1