53323792 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 18 19 19 20 7 10 5 8 21 6 7 12 7 9 10 13 11 14 10 22 15 18 16 23 17 24 19 25 20 26 17 27 28 29 30 31 20 32 33 2 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 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 6.3301 6.3301 4.5981 7.1962 5.4641 7.1962 6.3301 3.732 5.4641 6.3301 3.732 8.0901 8.0901 2.866 2.866 8.9962 8.9962 4.5981 2 2 4.5981 4.9272 8.0829 8.0829 2.866 2.866 9.5319 9.5319 4.9081 5.135 4.2881 1.4631 1.4631 -2 2 -1 -0.5 -0.5 0.5 -1 -0.5 0.5 1 0.5 -1.0347 1.0347 -1 1 -0.5208 0.5208 1 -0.5 0.5 -1.62 0.81 -1.6546 1.6546 -1.62 1.62 -0.8329 0.8329 0.4631 1.31 1.5369 -0.81 0.81 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 8 8 11 12 13 14 15 16 19 6 12 13 11 14 15 16 17 19 20 17 20 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 440 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07A3000000000000000000000000000000000000000306080000000000000814000001E00100000000C0C81980032C082C000008802A45240008200002502000888018064C8082032C095B1842108609000C8C9C71989808E80000000001200000000000000240000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-methylanilino)naphthalene-1,4-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-methylanilino)naphthalene-1,4-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-methylanilino)naphthalene-1,4-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-methylanilino)naphthalene-1,4-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2-methylphenyl)amino]naphthalene-1,4-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(o-toluidino)-1,4-naphthoquinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H13NO2/c1-11-6-2-5-9-14(11)18-15-10-16(19)12-7-3-4-8-13(12)17(15)20/h2-10,18H,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CBGXTVUBDSEEIZ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 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 2019.06.18 C17H13NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 263.29 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=CC=C1NC2=CC(=O)C3=CC=CC=C3C2=O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=CC=C1NC2=CC(=O)C3=CC=CC=C3C2=O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 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