10083174 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 8 8 8 7 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 27 2 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 15 15 16 16 17 17 18 8 9 10 14 5 6 7 8 19 20 9 21 22 10 12 23 24 25 26 11 13 15 14 27 14 16 17 28 18 29 18 30 31 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 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 2 5.4641 5.4641 3.732 3.732 2.866 4.5981 2.866 2 5.4641 6.3301 4.5981 6.3301 5.4641 7.2241 7.2241 8.1301 8.1301 3.9441 4.3426 3.2646 2.4675 2.4675 3.2646 1.788 1.3894 4.0611 7.2169 7.2169 8.6659 8.6659 -1.75 -1.75 2.25 -0.75 -1.75 -0.25 -0.25 -2.25 -0.75 -0.75 -0.25 0.75 0.75 1.25 -0.7847 1.2847 -0.2708 0.7708 -2.3326 -1.6423 0.2249 0.2249 -2.725 -2.725 -0.1674 -0.8577 1.06 -1.4046 1.9046 -0.5829 1.0829 8 8 8 8 8 8 11 11 13 15 16 17 13 15 16 17 18 18 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 396 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07230000000000000000000000000000000000000003C4080000000000000810000001E00000000000C0CE198063000830004008802A45240000200002402000888018800C80A20328095318721002080009889C71989808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-deuterio-3-morpholino-naphthalene-1,4-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-deuterio-3-(4-morpholinyl)naphthalene-1,4-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-deuterio-3-morpholin-4-ylnaphthalene-1,4-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-deuterio-3-morpholin-4-ylnaphthalene-1,4-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-deuterio-3-morpholin-4-yl-naphthalene-1,4-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-deuterio-3-morpholino-1,4-naphthoquinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H13NO3/c16-13-9-12(15-5-7-18-8-6-15)14(17)11-4-2-1-3-10(11)13/h1-4,9H,5-8H2/i9D InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VEHBXPMGNIAHNU-QOWOAITPSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 244.09582002 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H13NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 244.26 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1COCCN1C2=CC(=O)C3=CC=CC=C3C2=O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 [2H]C1=C(C(=O)C2=CC=CC=C2C1=O)N3CCOCC3 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 46.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 244.09582002 18 0 0 0 0 0 0 1 1 -1