10515679 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 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 20 7 10 5 8 21 6 7 11 7 9 10 12 13 15 10 22 16 23 17 24 14 25 18 20 19 26 17 27 28 19 29 30 31 32 33 2 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 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 6.3301 8.0622 7.1962 4.5981 6.3301 7.1962 8.9561 8.9561 3.732 2.866 4.5981 9.8622 9.8622 2.866 3.732 2 5.4641 5.7932 8.949 8.949 3.732 5.135 10.3979 10.3979 2.3291 3.732 1.69 1.4631 2.31 -2 2 -1 -0.5 -0.5 0.5 -1 -0.5 0.5 1 -1.0347 1.0347 -1 -0.5 0.5 -0.5208 0.5208 0.5 1 -1 -1.62 0.81 -1.6546 1.6546 -1.62 0.81 -0.8329 0.8329 0.81 1.62 -0.4631 -1.31 -1.5369 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 8 8 11 12 13 14 15 16 18 6 11 12 13 15 16 17 14 18 19 17 19 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 440 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07A3000000000000000000000000000000000000000306080000000000000814000001E00100000000C0C81980032C082C000008802A45240008200002502000888018064C8082032C095B1842108609000C8C9C71989808E80000040001000000000008000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-methylanilino)naphthalene-1,4-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-methylanilino)naphthalene-1,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-methylanilino)naphthalene-1,4-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-methylanilino)naphthalene-1,4-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(3-methylphenyl)amino]naphthalene-1,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(m-toluidino)-1,4-naphthoquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H13NO2/c1-11-5-4-6-12(9-11)18-15-10-16(19)13-7-2-3-8-14(13)17(15)20/h2-10,18H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IEBJVWLLOHMVIW-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 263.094628657 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H13NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 263.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC=C1)NC2=CC(=O)C3=CC=CC=C3C2=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC=C1)NC2=CC(=O)C3=CC=CC=C3C2=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 46.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 263.094628657 20 0 0 0 0 0 0 0 1 -1