70661895 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 32 33 34 35 8 8 8 8 7 6 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 1 1 1 -1 6 1 2 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 13 31 16 32 16 33 34 7 8 9 17 18 19 20 21 22 23 24 25 26 11 12 16 14 27 15 28 14 15 29 30 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 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 32 33 34 5.9589 1.403 2.269 0.5369 6.2089 6.2089 7.0749 5.3429 5.7089 1.403 2.269 0.5369 1.403 2.269 0.5369 1.403 6.5189 7.3849 7.6118 6.7649 5.0329 4.8059 5.6529 6.2458 5.3989 5.172 2.8059 0 2.8059 0 0.866 2.269 6.7458 5.672 0 1.315 5.8149 5.8149 2.5 6.0369 6.5369 5.5369 6.903 4.3149 3.815 3.815 2.315 2.815 2.815 5.3149 5.5 6 6.8469 7.0739 6.0739 5.2269 5 7.213 7.4399 6.593 4.125 4.125 2.505 2.505 1.005 6.435 2.81 2.81 8 8 8 8 8 8 10 10 11 12 13 13 11 12 14 15 14 15 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 133 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0723800001000000000000000000000000000000000300000000000000000010000001E00100800000C04809804320E83C00200880220D208000200002420000888810E08C808263282151280710024C01108998788EC24CE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxybenzoic acid;trimethylammonium;bromide;hydrate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxybenzoic acid;trimethylammonium;bromide;hydrate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxybenzoic acid;trimethylazanium;bromide;hydrate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxybenzoic acid;trimethylazanium;bromide;hydrate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-oxidanylbenzoic acid;trimethylazanium;bromide;hydrate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxybenzoic acid;trimethylammonium;bromide;hydrate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C7H6O3.C3H9N.BrH.H2O/c8-6-3-1-5(2-4-6)7(9)10;1-4(2)3;;/h1-4,8H,(H,9,10);1-3H3;1H;1H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DGAMPVAMPFHKMA-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.04192 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H18BrNO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 296.16 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C[NH+](C)C.C1=CC(=CC=C1C(=O)O)O.O.[Br-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[NH+](C)C.C1=CC(=CC=C1C(=O)O)O.O.[Br-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 63 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.04192 16 0 0 0 0 0 0 0 4 -1