71406433 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 1 2 2 3 4 4 4 5 5 5 6 6 7 7 9 9 9 10 10 12 12 13 13 14 14 15 15 16 17 17 18 18 8 14 17 11 6 9 21 7 8 12 8 10 11 13 14 19 20 11 22 15 23 16 24 25 26 16 27 28 18 29 30 31 2 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 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 8.0622 3.732 8.0622 6.3301 8.9282 7.1962 8.9282 8.0622 5.4641 7.1962 8.0622 9.8222 9.8222 4.5981 10.7282 10.7282 2.866 2 5.8626 5.0656 6.3301 6.6592 9.815 9.815 4.1996 4.9966 11.2639 11.2639 2.866 2 1.4631 -2 -0.5 2 -1 -0.5 -0.5 0.5 -1 -0.5 0.5 1 -1.0347 1.0347 -1 -0.5208 0.5208 -1 -0.5 -0.0251 -0.0251 -1.62 0.81 -1.6546 1.6546 -1.475 -1.475 -0.8329 0.8329 -1.62 0.12 -0.81 8 8 8 8 8 8 5 5 7 12 13 15 7 12 13 15 16 16 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 387 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0723000000000000000000000000000000000000000304000000000000000810000001E00100000000C0CE19806300082C004008802A45240000208002402000888818800C80A20328095318521002090009889C71989808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-vinyloxyethylamino)naphthalene-1,4-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-ethenoxyethylamino)naphthalene-1,4-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-ethenoxyethylamino)naphthalene-1,4-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-ethenoxyethylamino)naphthalene-1,4-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-ethenoxyethylamino)naphthalene-1,4-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-vinyloxyethylamino)-1,4-naphthoquinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H13NO3/c1-2-18-8-7-15-12-9-13(16)10-5-3-4-6-11(10)14(12)17/h2-6,9,15H,1,7-8H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZVQVVFKXGVGNKX-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 243.08954328 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H13NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 243.26 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C=COCCNC1=CC(=O)C2=CC=CC=C2C1=O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C=COCCNC1=CC(=O)C2=CC=CC=C2C1=O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 55.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 243.08954328 18 0 0 0 0 0 0 0 1 -1