31423 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 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 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 16 2 3 5 4 6 7 11 8 12 9 13 10 14 8 17 18 10 19 20 15 21 16 22 15 23 16 24 25 26 1 2 1 2 1 1 1 1 1 1 2 1 2 2 1 1 2 1 1 2 1 2 1 1 1 1 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 24 25 26 3.732 3.732 2.866 2.866 4.626 4.626 2 2 5.5321 5.5321 2.8648 2.8648 4.5882 4.5882 3.7168 3.7168 1.4631 1.4631 6.0678 6.0678 2.3256 2.3256 5.1149 5.1149 3.7046 3.7046 -0.5 0.5 -1 1 -1.0347 1.0347 -0.5 0.5 -0.5208 0.5208 -1.9917 1.9917 -2.0256 2.0256 -2.4991 2.4991 -0.81 0.81 -0.8329 0.8329 -2.2977 2.2977 -2.3527 2.3527 -3.119 3.119 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 5 5 6 6 7 9 11 12 13 14 2 3 5 4 6 7 11 8 12 9 13 10 14 8 10 15 16 15 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 217 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07800000000000000000000000000000000000000003060C1800000000000C15400001800000000000C008018003000C00000008002204200000200002000000888000000880820228011108020002080000888070080C00EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pyrene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pyrene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pyrene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pyrene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pyrene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pyrene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BBEAQIROQSPTKN-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 202.078250319 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H10 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 202.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 202.078250319 16 0 0 0 0 0 0 0 1 -1