10017962 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 37 38 8 8 8 7 6 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 4 4 4 5 5 5 6 7 7 7 8 8 11 12 12 13 13 14 14 14 15 15 16 16 17 18 18 18 19 19 20 20 21 21 22 22 23 9 10 11 6 15 24 6 9 11 10 8 9 12 10 13 14 16 25 17 26 18 27 28 19 20 17 29 30 31 32 33 21 34 22 35 23 36 23 37 38 2 2 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 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 36 37 38 4.5981 4.5981 2 2.866 3.732 3.732 5.4641 5.4641 4.5981 4.5981 2.866 6.358 6.358 2.866 2.866 7.2641 7.2641 2 3.732 2 3.732 2 2.866 2.3291 6.3509 6.3509 3.4766 3.0781 7.7998 7.7998 2.31 1.4631 1.69 4.269 1.4631 4.269 1.4631 2.866 2.75 -1.25 1.25 -0.25 1.25 0.25 1.25 0.25 1.75 -0.25 1.75 1.7847 -0.2847 2.75 -1.25 1.2708 0.2292 3.25 -1.75 -1.75 -2.75 -2.75 -3.25 0.06 2.4046 -0.9046 2.6423 3.3326 1.5829 -0.0829 3.7869 3.56 2.7131 -1.44 -1.44 -3.06 -3.06 -3.87 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 12 13 15 15 16 19 20 21 22 8 12 13 16 17 19 20 17 21 22 23 23 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 543 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 4 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-anilino-3-propanoyl-naphthalene-1,4-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-anilino-3-(1-oxopropyl)naphthalene-1,4-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-anilino-3-propanoylnaphthalene-1,4-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-anilino-3-propanoylnaphthalene-1,4-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-phenylazanyl-3-propanoyl-naphthalene-1,4-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-anilino-3-propionyl-1,4-naphthoquinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H15NO3/c1-2-15(21)16-17(20-12-8-4-3-5-9-12)19(23)14-11-7-6-10-13(14)18(16)22/h3-11,20H,2H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZOEGMBMGUIPBCI-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 305.10519334 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H15NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 305.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(=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 CCC(=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 2021.05.07 305.10519334 23 0 0 0 0 0 0 0 1 -1