279009 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 8 8 7 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 2 3 3 3 4 4 4 5 5 6 6 8 8 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 18 19 20 20 20 7 9 6 10 21 5 7 11 9 12 7 8 9 22 13 14 16 23 17 24 18 25 19 26 18 19 20 17 27 28 29 30 31 32 33 2 2 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 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 7.1962 7.1962 5.4641 8.0622 8.0622 6.3301 7.1962 6.3301 7.1962 4.5981 8.9561 8.9561 4.5981 3.732 2.866 9.8622 9.8622 3.732 2.866 2 5.4641 5.7932 8.949 8.949 5.135 3.732 10.3979 10.3979 3.732 2.3291 2.31 1.4631 1.69 -2 2 -1 -0.5 0.5 -0.5 -1 0.5 1 -0.5 -1.0347 1.0347 0.5 -1 0.5 -0.5208 0.5208 1 -0.5 1 -1.62 0.81 -1.6546 1.6546 0.81 -1.62 -0.8329 0.8329 1.62 -0.81 1.5369 1.31 0.4631 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 10 10 11 12 13 14 15 15 16 5 11 12 13 14 16 17 18 19 18 19 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 432 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 00000371C07A3000000000000000000000000000000000000000306080000000000000814000001E00100000000C0C81980032C082C000008802A45240008200002502000888018064C8082032C095B1842108609000C8C9C71989808E88000000001000001000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-methylanilino)naphthalene-1,4-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-methylanilino)naphthalene-1,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-methylanilino)naphthalene-1,4-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-methylanilino)naphthalene-1,4-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(4-methylphenyl)amino]naphthalene-1,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(p-toluidino)-1,4-naphthoquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H13NO2/c1-11-6-8-12(9-7-11)18-15-10-16(19)13-4-2-3-5-14(13)17(15)20/h2-10,18H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DECIRKJAMAOVMR-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 263.094628657 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H13NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 263.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=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 CC1=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 2021.10.14 263.094628657 20 0 0 0 0 0 0 0 1 -1