25053855 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 39 40 41 42 8 8 7 7 7 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 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 14 14 15 15 16 16 18 18 19 19 20 20 21 13 17 7 9 30 8 11 33 14 41 42 7 8 22 23 24 25 26 27 10 28 29 14 31 32 13 16 13 15 18 34 35 17 19 17 36 20 37 21 38 21 39 40 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 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 36 37 38 39 40 41 42 11.1972 11.1972 6.001 9.4651 2.5369 7.7331 6.8671 8.5991 5.135 4.269 10.3312 12.0632 11.1972 3.403 12.0632 10.3312 11.1972 12.9572 12.9572 13.8632 13.8632 7.3346 8.1316 7.2656 6.4685 8.9976 8.2006 5.5335 4.7365 6.001 3.8705 4.6675 9.4651 3.8015 3.0044 9.7942 12.95 12.95 14.399 14.399 2 2.5369 -2 2 -1 -1 -1 -1 -0.5 -0.5 -0.5 -1 -0.5 -0.5 -1 -0.5 0.5 0.5 1 -1.0347 1.0347 -0.5208 0.5208 -1.475 -1.475 -0.0251 -0.0251 -0.0251 -0.0251 -0.0251 -0.0251 -1.62 -1.475 -1.475 -1.62 -0.0251 -0.0251 0.81 -1.6546 1.6546 -0.8329 0.8329 -0.69 -1.62 8 8 8 8 8 8 12 12 15 18 19 20 15 18 19 20 21 21 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 406 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3000000000000000000000000000000000000000304000000000000000810000001E00100000000C0CC19804300082C000008802A45240000200002402000888818800C808203280D5318421002090008889C71989808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-(3-aminopropylamino)propylamino]naphthalene-1,4-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-(3-aminopropylamino)propylamino]naphthalene-1,4-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-(3-aminopropylamino)propylamino]naphthalene-1,4-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-(3-aminopropylamino)propylamino]naphthalene-1,4-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-(3-azanylpropylamino)propylamino]naphthalene-1,4-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-(3-aminopropylamino)propylamino]-1,4-naphthoquinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H21N3O2/c17-7-3-8-18-9-4-10-19-14-11-15(20)12-5-1-2-6-13(12)16(14)21/h1-2,5-6,11,18-19H,3-4,7-10,17H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UJHLCQXDAGOVAO-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 287.16337692 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H21N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 287.36 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C(=O)C=C(C2=O)NCCCNCCCN SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C(=O)C=C(C2=O)NCCCNCCCN Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 84.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 287.16337692 21 0 0 0 0 0 0 0 1 -1