81124 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 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 1 2 3 3 3 4 4 4 5 5 6 6 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 7 8 6 12 21 5 7 10 8 11 7 9 9 20 13 22 14 23 15 16 14 24 25 17 26 18 27 19 28 19 29 30 2 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 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 6.3301 6.3301 4.5981 7.1962 7.1962 5.4641 6.3301 6.3301 5.4641 8.0901 8.0901 3.732 8.9962 8.9962 2.866 3.732 2 2.866 2 4.9272 4.5981 8.0829 8.0829 9.5319 9.5319 2.866 4.269 1.4631 2.866 1.4631 -2 2 -1 -0.5 0.5 -0.5 -1 1 0.5 -1.0347 1.0347 -0.5 -0.5208 0.5208 -1 0.5 -0.5 1 0.5 0.81 -1.62 -1.6546 1.6546 -0.8329 0.8329 -1.62 0.81 -0.81 1.62 0.81 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 10 11 12 12 13 15 16 17 18 5 10 11 13 14 15 16 14 17 18 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 407 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07A3000000000000000000000000000000000000000306080000000000000814000001E00100000000C0C81980030C082C000008802A45240008200002502000888018064C8082032C095B1842108609000C8C9C71989808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-anilinonaphthalene-1,4-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-anilinonaphthalene-1,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-anilinonaphthalene-1,4-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-anilinonaphthalene-1,4-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenylazanylnaphthalene-1,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-anilino-1,4-naphthoquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H11NO2/c18-15-10-14(17-11-6-2-1-3-7-11)16(19)13-9-5-4-8-12(13)15/h1-10,17H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OPECBHGHSFBITB-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 249.078978594 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H11NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 249.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)NC2=CC(=O)C3=CC=CC=C3C2=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)NC2=CC(=O)C3=CC=CC=C3C2=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 46.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 249.078978594 19 0 0 0 0 0 0 0 1 3