6489 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 35 8 8 8 7 7 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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 14 15 15 15 7 10 13 14 10 13 26 13 14 27 8 9 10 11 16 17 12 18 19 20 21 22 23 24 25 15 28 29 30 1 2 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 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 4.232 4.5981 6.3301 8.0622 5.4641 7.1962 3.732 2.866 3.232 4.5981 2 2.232 6.3301 8.0622 8.9282 2.4675 3.2646 3.8147 3.1244 2.31 1.4631 1.69 2.232 1.612 2.232 5.4641 7.1962 8.6182 9.4651 9.2382 -1.183 1.183 1.183 1.183 -0.317 -0.317 -0.317 -0.817 0.549 0.183 -0.317 0.549 0.183 0.183 -0.317 -1.2919 -1.2919 0.7611 1.1596 0.2199 -0.007 -0.8539 1.169 0.549 -0.071 -0.937 -0.937 -0.8539 -0.627 0.2199 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 275 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0733000001000000000000000000000000000000000000000000000000000000000001E00500000018C00818000030002C00000080001101000000000000000000001000020A000120080000400000815220000000000000A00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(acetylcarbamoyl)-2-bromo-2-ethyl-butanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[acetamido(oxo)methyl]-2-bromo-2-ethylbutanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(acetylcarbamoyl)-2-bromo-2-ethylbutanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(acetylcarbamoyl)-2-bromo-2-ethylbutanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-bromanyl-N-(ethanoylcarbamoyl)-2-ethyl-butanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(acetylcarbamoyl)-2-bromo-2-ethyl-butyramide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H15BrN2O3/c1-4-9(10,5-2)7(14)12-8(15)11-6(3)13/h4-5H2,1-3H3,(H2,11,12,13,14,15) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SAZUGELZHZOXHB-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 278.02660 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H15BrN2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 279.13 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(CC)(C(=O)NC(=O)NC(=O)C)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(CC)(C(=O)NC(=O)NC(=O)C)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 75.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 278.02660 15 0 0 0 0 0 0 0 1 -1