1474487 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 35 35 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 4 4 5 6 7 7 7 8 9 9 10 10 10 11 13 14 15 15 16 17 18 18 19 19 20 13 16 14 9 12 11 12 8 9 11 17 21 22 12 14 15 13 16 18 19 23 17 24 20 25 20 26 27 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 2 1 2 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 2 3.732 4.5981 4.5981 2 3.732 3.732 4.5981 3.732 5.4641 2.866 4.5981 2.866 5.4641 6.3301 3.732 4.5981 6.3301 7.1962 7.1962 3.1215 3.52 6.3301 5.135 6.3301 7.7331 7.7331 2.75 3.75 -3.75 -0.75 0.75 -2.25 0.75 1.25 -0.25 -2.25 1.25 -1.75 2.25 -3.25 -1.75 2.75 2.25 -3.75 -2.25 -3.25 -0.1423 -0.8326 -1.13 2.56 -4.37 -1.94 -3.56 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 10 10 11 13 14 15 16 18 19 8 11 17 14 15 13 16 18 19 17 20 20 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 481 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 0000037180733000041800000000000000000000000000000000304000000000000000010000001E02480000018C02C19826300882000400A80231F318009200002405001A8801080AD828263281371888310024CA0108AD8788C8208E00000000000100000000000000020000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (4,5-dibromo-6-oxo-pyridazin-1-yl)methyl 2-chlorobenzoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chlorobenzoic acid (4,5-dibromo-6-oxo-1-pyridazinyl)methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (4,5-dibromo-6-oxopyridazin-1-yl)methyl 2-chlorobenzoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (4,5-dibromo-6-oxopyridazin-1-yl)methyl 2-chlorobenzoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [4,5-bis(bromanyl)-6-oxidanylidene-pyridazin-1-yl]methyl 2-chloranylbenzoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chlorobenzoic acid (4,5-dibromo-6-keto-pyridazin-1-yl)methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H7Br2ClN2O3/c13-8-5-16-17(11(18)10(8)14)6-20-12(19)7-3-1-2-4-9(7)15/h1-5H,6H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SONRITFXFYRCJG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 421.84915 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H7Br2ClN2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 422.45 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C(=C1)C(=O)OCN2C(=O)C(=C(C=N2)Br)Br)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C(=C1)C(=O)OCN2C(=O)C(=C(C=N2)Br)Br)Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 59 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 419.85119 20 0 0 0 0 0 0 0 1 -1