21694 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 8 8 7 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 3 1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 15 15 16 16 17 17 18 19 3 3 10 5 6 7 8 9 10 11 13 15 12 16 14 17 18 12 20 21 14 22 23 18 24 19 25 19 26 27 28 1 2 1 1 1 2 1 2 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 2 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 2.8549 2 2.8623 4.5993 4.5993 3.7332 5.4932 3.7332 5.4932 3.732 2.8672 2.8672 6.3993 6.3993 5.4554 3.732 5.4554 4.5841 4.5841 2.3303 2.3303 6.935 6.935 5.9822 3.1928 5.9822 4.5718 4.5718 2.9922 1.4858 1.9922 0.0069 -0.9931 0.5069 0.5416 -1.493 -1.5277 1.4986 0.0069 -0.9931 0.0278 -1.0139 1.5326 -2.4848 -2.5187 2.0061 -2.9922 0.3169 -1.303 0.3398 -1.3259 1.8596 -2.7908 -2.8457 2.626 -3.6121 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 13 15 16 17 5 6 7 8 9 10 11 13 15 12 16 14 17 18 12 14 18 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 377 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371C07A30000000000000000000000000000000000000003060C1800000000000C15400001C00040000000C0881180030C0C010400081022442430082000020020028880000648A08202280919180200060800008C8071080C00EC8000240001200009000048000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-nitropyrene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-nitropyrene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-nitropyrene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-nitropyrene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-nitropyrene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-nitropyrene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ALRLPDGCPYIVHP-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 247.063328530 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H9NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 247.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 45.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 247.063328530 19 0 0 0 0 0 0 0 1 -1