10564480 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 8 8 7 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 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 10 11 11 11 12 12 14 14 15 15 16 16 17 17 18 19 19 20 21 21 21 9 13 4 7 22 9 12 6 9 15 13 17 10 14 10 11 16 23 21 24 25 13 26 18 27 19 28 18 29 20 30 31 20 32 33 34 35 36 2 2 1 1 1 1 2 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 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 34 35 36 8.0622 8.0622 6.3301 7.1962 8.9282 8.9282 5.4641 3.732 8.0622 4.5981 2.866 7.1962 8.0622 5.4641 9.8222 3.732 9.8222 4.5981 10.7282 10.7282 2 6.3301 4.5981 2.4675 3.2646 6.6592 6.001 9.815 3.1951 9.815 4.5981 11.2639 11.2639 2.31 1.4631 1.69 -2 2 -1 -0.5 -0.5 0.5 -0.5 -0.5 -1 -1 -1 0.5 1 0.5 -1.0347 0.5 1.0347 1 -0.5208 0.5208 -0.5 -1.62 -1.62 -1.475 -1.475 0.81 0.81 -1.6546 0.81 1.6546 1.62 -0.8329 0.8329 0.0369 -0.19 -1.0369 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 7 7 8 8 14 15 16 17 19 6 15 17 10 14 10 16 18 19 18 20 20 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 454 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 3 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-ethylanilino)naphthalene-1,4-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-ethylanilino)naphthalene-1,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-ethylanilino)naphthalene-1,4-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-ethylanilino)naphthalene-1,4-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(3-ethylphenyl)amino]naphthalene-1,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-ethylanilino)-1,4-naphthoquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H15NO2/c1-2-12-6-5-7-13(10-12)19-16-11-17(20)14-8-3-4-9-15(14)18(16)21/h3-11,19H,2H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AGORDDCGYYPZCV-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 277.110278721 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H15NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 277.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=CC(=CC=C1)NC2=CC(=O)C3=CC=CC=C3C2=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=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 2021.05.07 277.110278721 21 0 0 0 0 0 0 0 1 -1