59005173 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 8 8 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 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 8 10 23 10 5 6 11 12 7 13 14 8 15 16 9 17 18 10 19 20 21 22 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 1 6 10 19 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 6.3301 8.0622 7.1962 4.5981 3.732 5.4641 2.866 6.3301 2 7.1962 4.1996 4.9966 4.1306 3.3335 5.8626 5.0656 2.4675 3.2646 6.8671 2.31 1.4631 1.69 8.5991 -1.25 -0.25 1.25 -0.25 0.25 0.25 -0.25 -0.25 0.25 0.25 -0.7249 -0.7249 0.7249 0.7249 0.7249 0.7249 -0.7249 -0.7249 -0.56 0.7869 0.56 -0.2869 0.06 5 8 1 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 104 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 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 00000371C0603000001000000000000000000000000000000000000000000000000000000000001A0040080001C80080800002080000020008000090080000000000000000000100002020001200000000400004000000000188C8208000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-bromoheptanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-bromoheptanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>)-2-bromoheptanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-bromoheptanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-bromanylheptanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-bromoenanthic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C7H13BrO2/c1-2-3-4-5-6(8)7(9)10/h6H,2-5H2,1H3,(H,9,10)/t6-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NQRFAUVGDLHPGH-LURJTMIESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 208.00989 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C7H13BrO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 209.08 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC(C(=O)O)Br SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC[C@@H](C(=O)O)Br Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 208.00989 10 1 1 0 0 0 0 0 1 -1