4470289 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 6 8 8 9 9 8 9 7 5 7 14 8 10 11 7 9 12 13 15 16 17 18 1 1 2 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 2 8.0622 5.4641 4.5981 3.732 6.3301 5.4641 2.866 7.1962 4.1306 3.3335 5.9316 6.7287 4.5981 2.4675 3.2646 7.5947 6.7976 0.06 -0.44 1.06 -0.44 0.06 -0.44 0.06 -0.44 0.06 0.5349 0.5349 -0.9149 -0.9149 -1.06 -0.9149 -0.9149 0.5349 0.5349 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 87 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 1 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371C0622000001800000000000000000000000000000000000000000000000000000000001E00500000014800C18004000002C000000800011010000000000000000000810800200000000000000400000016008000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 3-bromo-N-(2-bromoethyl)propanamide IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 3-bromo-N-(2-bromoethyl)propanamide IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 3-bromo-N-(2-bromoethyl)propanamide IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 3-bromanyl-N-(2-bromoethyl)propanamide IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 3-bromo-N-(2-bromoethyl)propionamide InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C5H9Br2NO/c6-2-1-5(9)8-4-3-7/h1-4H2,(H,8,9) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 KBXWIYIMBPVMAY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 258.903042 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C5H9Br2NO Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 258.93906 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 C(CBr)C(=O)NCCBr SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 C(CBr)C(=O)NCCBr Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 29.1 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 256.905088 9 0 0 0 0 0 0 0 1 2