9971511 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 8 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 2 3 4 4 4 5 5 6 6 6 7 7 8 8 11 11 12 12 13 14 14 15 15 16 17 17 18 18 19 19 19 20 20 21 21 22 9 10 13 5 14 23 8 9 7 9 11 10 12 10 13 15 24 16 25 19 17 18 16 26 27 20 28 21 29 30 31 32 22 33 22 34 35 2 2 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 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 31 32 33 34 35 4.5981 4.5981 2 2.866 3.732 5.4641 5.4641 3.732 4.5981 4.5981 6.358 6.358 2.866 2.866 7.2641 7.2641 3.732 2 2.866 3.732 2 2.866 2.3291 6.3509 6.3509 7.7998 7.7998 4.269 1.4631 3.486 2.866 2.246 4.269 1.4631 2.866 -1 3 1.5 0 0.5 0.5 1.5 1.5 -0 2 -0.0347 2.0347 2 -1 0.4792 1.5208 -1.5 -1.5 3 -2.5 -2.5 -3 0.31 -0.6546 2.6546 0.1671 1.8329 -1.19 -1.19 3 3.62 3 -2.81 -2.81 -3.62 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 11 12 14 14 15 17 18 20 21 7 11 12 15 16 17 18 16 20 21 22 22 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 529 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07A3000000000000000000000000000000000000000306080000000000000814000001E00100000000C0C81980032C082C000008802A45240008200002502000888018064C8082032C895B1842108609000C8C9C71989C08E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-acetyl-3-anilino-naphthalene-1,4-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-acetyl-3-anilinonaphthalene-1,4-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-acetyl-3-anilinonaphthalene-1,4-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-acetyl-3-anilinonaphthalene-1,4-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethanoyl-3-phenylazanyl-naphthalene-1,4-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-acetyl-3-anilino-1,4-naphthoquinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H13NO3/c1-11(20)15-16(19-12-7-3-2-4-8-12)18(22)14-10-6-5-9-13(14)17(15)21/h2-10,19H,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RBIYFXYVEVFLBR-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 291.08954328 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H13NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 291.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)C1=C(C(=O)C2=CC=CC=C2C1=O)NC3=CC=CC=C3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)C1=C(C(=O)C2=CC=CC=C2C1=O)NC3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 63.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 291.08954328 22 0 0 0 0 0 0 0 1 -1