21593026 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 8 8 7 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 1 1 1 1 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 11 11 12 12 13 13 14 14 14 15 15 16 16 17 18 18 18 19 19 19 20 20 21 21 9 10 5 14 24 5 7 9 10 8 9 12 11 22 23 10 13 15 25 16 26 17 27 20 28 29 18 19 17 30 31 32 33 34 35 36 37 21 38 39 40 2 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 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 39 40 6.3301 6.3301 4.5981 5.4641 5.4641 7.1962 4.5981 7.1962 6.3301 6.3301 4.5981 8.0901 8.0901 3.732 3.732 8.9962 8.9962 3.732 2.866 2.866 2 3.9875 4.386 4.5981 5.135 8.0829 8.0829 4.1306 3.3335 9.5319 9.5319 4.352 3.732 3.112 2.556 2.3291 3.176 2.866 2 1.4631 1.25 -2.75 -1.75 -0.25 -1.25 -0.25 0.25 -1.25 0.25 -1.75 1.25 0.2847 -1.7847 -1.25 1.75 -0.2292 -1.2708 2.75 1.25 -1.75 -1.25 0.3577 -0.3326 -2.37 1.56 0.9046 -2.4046 -0.7751 -0.7751 0.0829 -1.5829 2.75 3.37 2.75 1.7869 0.94 0.7131 -2.37 -0.63 -1.56 8 8 8 8 8 8 6 6 8 12 13 16 8 12 13 16 17 17 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 509 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A3000000000000000000000000000000000000000304000000000000000810000001E00100000000C0CC19804320082C000008802A45240008200002400000888818800C80820328095318421002090008889C71989C08E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(allylamino)-3-(3-methylbut-2-enyl)naphthalene-1,4-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-methylbut-2-enyl)-3-(prop-2-enylamino)naphthalene-1,4-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-methylbut-2-enyl)-3-(prop-2-enylamino)naphthalene-1,4-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-methylbut-2-enyl)-3-(prop-2-enylamino)naphthalene-1,4-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-methylbut-2-enyl)-3-(prop-2-enylamino)naphthalene-1,4-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(allylamino)-3-(3-methylbut-2-enyl)-1,4-naphthoquinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H19NO2/c1-4-11-19-16-15(10-9-12(2)3)17(20)13-7-5-6-8-14(13)18(16)21/h4-9,19H,1,10-11H2,2-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PSFLNBLNYFPHAX-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 281.141578849 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H19NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 281.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=CCC1=C(C(=O)C2=CC=CC=C2C1=O)NCC=C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=CCC1=C(C(=O)C2=CC=CC=C2C1=O)NCC=C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 46.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 281.141578849 21 0 0 0 0 0 0 0 1 -1