56951849 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 46 47 48 49 50 51 52 53 54 8 8 7 7 7 6 6 6 6 6 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 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 28 28 29 29 30 30 31 13 15 6 7 10 8 9 11 12 23 42 8 32 33 9 34 35 36 37 38 39 12 13 17 18 15 14 16 19 16 20 21 40 22 41 24 43 25 44 26 45 26 46 27 28 25 47 48 49 29 50 30 51 31 52 31 53 54 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8.0622 8.0622 6.3301 4.5981 6.3301 5.4641 6.3301 4.5981 5.4641 7.1962 3.732 7.1962 8.0622 8.9282 8.0622 8.9282 3.732 2.866 9.8222 9.8222 2.866 2 6.3301 10.7282 10.7282 2 5.4641 7.1962 5.4641 7.1962 6.3301 5.8626 5.0656 6.5422 6.9407 4.386 3.9875 5.0656 5.8626 4.269 2.866 5.7932 9.815 9.815 2.866 1.4631 11.2639 11.2639 1.4631 4.9272 7.7331 4.9272 7.7331 6.3301 -2 2 -1 -2 1 -0.5 -2 -1 -2.5 -0.5 -2.5 0.5 -1 -0.5 1 0.5 -3.5 -2 -1.0347 1.0347 -4 -2.5 2 -0.5208 0.5208 -3.5 2.5 2.5 3.5 3.5 4 -0.0251 -0.0251 -2.5826 -1.8923 -0.4174 -1.1077 -2.975 -2.975 -3.81 -1.38 0.69 -1.6546 1.6546 -4.62 -2.19 -0.8329 0.8329 -3.81 2.19 2.19 3.81 3.81 4.62 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 14 14 16 17 18 19 20 21 22 23 23 24 27 28 29 30 17 18 16 19 20 21 22 24 25 26 26 27 28 25 29 30 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 697 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000000000000003C60C1020000000000815000001E00100000000C0CC1980430C083C000008802A45240008200002502000888018864C8086032C095B1942108609000C8C9C71989808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-anilino-3-(4-phenylpiperazin-1-yl)naphthalene-1,4-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-anilino-3-(4-phenyl-1-piperazinyl)naphthalene-1,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-anilino-3-(4-phenylpiperazin-1-yl)naphthalene-1,4-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-anilino-3-(4-phenylpiperazin-1-yl)naphthalene-1,4-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenylazanyl-3-(4-phenylpiperazin-1-yl)naphthalene-1,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-anilino-3-(4-phenylpiperazino)-1,4-naphthoquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H23N3O2/c30-25-21-13-7-8-14-22(21)26(31)24(23(25)27-19-9-3-1-4-10-19)29-17-15-28(16-18-29)20-11-5-2-6-12-20/h1-14,27H,15-18H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QRQMCRTZQGXCKF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 409.17902698 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H23N3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 409.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1C2=CC=CC=C2)C3=C(C(=O)C4=CC=CC=C4C3=O)NC5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1C2=CC=CC=C2)C3=C(C(=O)C4=CC=CC=C4C3=O)NC5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 52.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 409.17902698 31 0 0 0 0 0 0 0 1 -1