14668624 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 8 8 7 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 15 15 17 17 18 18 19 19 20 13 16 6 7 10 8 9 11 12 34 35 8 21 22 9 23 24 25 26 27 28 12 13 29 30 31 16 14 15 17 16 18 19 32 20 33 20 36 37 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 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 32 33 34 35 36 37 6.3301 6.3301 4.5981 2.866 4.5981 3.732 4.5981 2.866 3.732 5.4641 2 5.4641 6.3301 7.1962 7.1962 6.3301 8.0901 8.0901 8.9962 8.9962 4.1306 3.3335 4.8101 5.2087 2.654 2.2554 3.3335 4.1306 1.69 1.4631 2.31 8.0829 8.0829 4.5981 4.0611 9.5319 9.5319 -1.75 2.25 -0.75 -1.75 1.25 -0.25 -1.75 -0.75 -2.25 -0.25 -2.25 0.75 -0.75 -0.25 0.75 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 -1.7131 -2.56 -2.7869 -1.4046 1.9046 1.87 0.94 -0.5829 1.0829 8 8 8 8 8 8 14 14 15 17 18 19 15 17 18 19 20 20 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 464 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 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 00000371E07330000000000000000000000000000000000000003C4080000000000000810000001E00100000000C0CC198043200834000008802A45240000200002400000888018800C80860328095319421002080008889C71989808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-3-(4-methyl-1-piperazinyl)naphthalene-1,4-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-azanyl-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-3-(4-methylpiperazino)-1,4-naphthoquinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H17N3O2/c1-17-6-8-18(9-7-17)13-12(16)14(19)10-4-2-3-5-11(10)15(13)20/h2-5H,6-9,16H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GOZUBWPHNYYHCP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 271.132076794 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H17N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 271.31 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 66.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 271.132076794 20 0 0 0 0 0 0 0 1 -1