13718584 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 7 7 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 15 15 15 16 16 17 17 18 18 19 11 14 5 6 9 7 8 28 7 20 21 8 22 23 24 25 26 27 10 11 14 15 12 13 16 14 17 29 30 31 18 32 19 33 19 34 35 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 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 34 35 6.001 6.001 4.269 2.5369 3.403 4.269 2.5369 3.403 5.135 5.135 6.001 6.8671 6.8671 6.001 4.269 7.761 7.761 8.6671 8.6671 3.8015 3.0044 4.481 4.8796 2.3249 1.9264 3.0044 3.8015 2 4.579 3.732 3.959 7.7538 7.7538 9.2028 9.2028 -1.75 2.25 -0.75 -1.75 -0.25 -1.75 -0.75 -2.25 -0.25 0.75 -0.75 -0.25 0.75 1.25 1.25 -0.7847 1.2847 -0.2708 0.7708 0.2249 0.2249 -2.3326 -1.6423 -0.1674 -0.8577 -2.725 -2.725 -2.06 1.7869 1.56 0.7131 -1.4046 1.9046 -0.5829 1.0829 8 8 8 8 8 8 12 12 13 16 17 18 13 16 17 18 19 19 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 435 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07330000000000000000000000000000000000000003C4080000000000000810000001E00100000000C0CC19804320083C000008802A45240000200002400000888818800C80860328095319421002090008889C71989808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-3-piperazin-1-yl-naphthalene-1,4-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-3-(1-piperazinyl)naphthalene-1,4-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-3-piperazin-1-ylnaphthalene-1,4-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-3-piperazin-1-ylnaphthalene-1,4-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-3-piperazin-1-yl-naphthalene-1,4-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-3-piperazino-1,4-naphthoquinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H16N2O2/c1-10-13(17-8-6-16-7-9-17)15(19)12-5-3-2-4-11(12)14(10)18/h2-5,16H,6-9H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WAZYYWAOCULLAU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 256.121177757 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H16N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 256.30 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(=O)C2=CC=CC=C2C1=O)N3CCNCC3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(=O)C2=CC=CC=C2C1=O)N3CCNCC3 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 49.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 256.121177757 19 0 0 0 0 0 0 0 1 -1