2837966 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 37 38 39 40 41 42 43 44 45 8 8 8 8 8 7 7 7 7 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 1 2 -1 4 -1 8 1 9 1 1 2 3 4 5 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 16 17 17 18 18 19 19 20 20 21 21 23 23 24 24 25 25 26 26 15 8 8 9 9 10 11 14 12 13 15 22 27 12 28 29 13 30 31 32 33 34 35 17 18 16 19 36 37 20 38 21 39 23 24 22 40 22 41 25 42 26 43 27 44 27 45 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 2 2 3.732 4.5981 2.866 2.866 2.866 2.866 3.732 3.732 2 3.732 2 2.866 2.866 3.732 3.732 2 3.732 3.732 2 2.866 2.866 4.5981 2.866 4.5981 3.732 3.9441 4.3426 1.3894 1.788 4.3426 3.9441 1.788 1.3894 3.9441 4.3426 4.269 1.4631 4.269 1.4631 2.3291 5.135 2.3291 5.135 1.75 -6.25 -6.25 6.25 6.25 -1.75 0.25 -5.75 5.75 -1.25 -1.25 -0.25 -0.25 -2.75 1.25 1.75 -3.25 -3.25 2.75 -4.25 -4.25 -4.75 3.25 3.25 4.25 4.25 4.75 -1.8326 -1.1423 -1.1423 -1.8326 -0.3577 0.3326 0.3326 -0.3577 1.1674 1.8577 -2.94 -2.94 -4.56 -4.56 2.94 2.94 4.56 4.56 8 8 8 8 8 8 8 8 8 8 8 8 14 14 17 18 19 19 20 21 23 24 25 26 17 18 20 21 23 24 22 22 25 26 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 537 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB8000000000000000000000000000000000000003C6080000000000000014000001E00040000000C08C1980430C08310400089022552530082000021020028880108648A086032C09591942008608600C8C8071888808E08008000000000001001000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-nitrophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-nitrophenyl)-1-[4-(4-nitrophenyl)-1-piperazinyl]ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-nitrophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-nitrophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-nitrophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-nitrophenyl)-1-[4-(4-nitrophenyl)piperazino]ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H18N4O5/c23-18(13-14-1-3-16(4-2-14)21(24)25)20-11-9-19(10-12-20)15-5-7-17(8-6-15)22(26)27/h1-8H,9-13H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AFKBDMGSPIEJHO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 370.12771969 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H18N4O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 370.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1C2=CC=C(C=C2)[N+](=O)[O-])C(=O)CC3=CC=C(C=C3)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1C2=CC=C(C=C2)[N+](=O)[O-])C(=O)CC3=CC=C(C=C3)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 115 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 370.12771969 27 0 0 0 0 0 0 0 1 -1