44368 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 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 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 15 15 16 16 17 17 18 18 19 20 21 21 21 2 3 4 7 8 5 10 9 11 6 15 9 13 12 16 14 17 22 12 23 14 24 25 18 21 26 20 27 19 28 19 29 20 30 31 32 33 34 35 1 2 1 1 2 1 1 2 1 1 2 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 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 27 28 29 30 31 32 33 34 35 3.7841 3.8001 2.918 4.6501 2.918 3.7841 2.9021 4.6772 4.6501 2.008 5.5095 2 3.8001 5.523 2.008 2.9282 4.7274 2.9021 3.847 2 4.6719 5.187 1.4747 6.0442 1.4619 6.0659 1.4747 2.4004 5.2775 2.9045 3.8696 1.4619 4.9756 5.2124 4.3681 -0.2337 -1.2752 0.2663 0.2663 1.2663 1.7663 -1.803 -1.738 1.2663 -0.2406 -0.2285 -1.2822 2.8078 -1.2201 1.7731 -2.8445 -2.7786 3.3356 -3.3356 2.8147 3.2977 1.5763 0.0756 0.0855 -1.5901 -1.5195 1.4569 -3.1698 -3.0645 3.9555 -3.9551 3.1227 2.7573 3.6015 3.8382 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 13 15 16 17 18 2 3 4 7 8 5 10 9 11 6 15 9 13 12 16 14 17 12 14 18 20 19 19 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 399 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 00000371C07800000000000000000000000000000000000000003060C1830000000000C15400001800000000000C008018003200C00000008002204200000200002000000888000000880820228011108020002080000888070080C00EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-methylbenzo[a]pyrene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-methylbenzo[a]pyrene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-methylbenzo[a]pyrene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-methylbenzo[a]pyrene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-methylbenzo[a]pyrene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-methylbenzo[a]pyrene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H14/c1-13-4-2-7-17-18-11-10-15-6-3-5-14-8-9-16(12-19(13)17)21(18)20(14)15/h2-12H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PYVWGNPFWVQISD-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 266.109550447 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H14 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 266.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C2C=C3C=CC4=C5C3=C(C2=CC=C1)C=CC5=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C2C=C3C=CC4=C5C3=C(C2=CC=C1)C=CC5=CC=C4 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 2021.10.14 266.109550447 21 0 0 0 0 0 0 0 1 -1