2336 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 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 19 19 20 2 3 4 6 7 5 10 9 11 8 16 12 14 13 15 9 17 21 12 22 13 23 24 25 18 26 18 27 19 28 20 29 30 20 31 32 1 2 1 1 2 1 1 2 1 1 2 1 2 1 1 1 2 1 2 1 2 1 1 1 1 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 3.7841 3.8001 2.918 4.6501 2.918 2.9021 4.6772 3.7841 4.6501 2.008 5.5095 2 5.523 2.9282 4.7274 2.008 3.8001 3.847 2 2.9021 5.187 1.4747 6.0442 1.4619 6.0659 2.4004 5.2775 1.4747 4.3406 3.8696 1.4619 2.9045 -0.2337 -1.2752 0.2663 0.2663 1.2663 -1.803 -1.738 1.7663 1.2663 -0.2406 -0.2285 -1.2822 -1.2201 -2.8445 -2.7786 1.7731 2.8078 -3.3356 2.8147 3.3356 1.5763 0.0756 0.0855 -1.5901 -1.5195 -3.1698 -3.0645 1.4569 3.1116 -3.9551 3.1227 3.9555 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 4 4 5 5 6 6 7 7 8 8 10 11 14 15 16 17 19 2 3 4 6 7 5 10 9 11 8 16 12 14 13 15 9 17 12 13 18 18 19 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 372 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 00000371C07800000000000000000000000000000000000000003060C1830000000000C15400001800000000000C008018003000C00000008002204200000200002000000888000000880820228011108020002080000888070080C00EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzo[a]pyrene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzo[a]pyrene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzo[a]pyrene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzo[a]pyrene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzo[a]pyrene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzo[a]pyrene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FMMWHPNWAFZXNH-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 252.093900383 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H12 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 252.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3 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 2021.10.14 252.093900383 20 0 0 0 0 0 0 0 1 -1