59503359 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 53 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -1 3 1 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 3 9 17 4 10 11 12 5 6 7 13 8 14 9 15 9 16 7 1 1 1 1 1 1 2 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 3.4538 2.866 2.866 2.866 2 3.732 2 3.732 2.866 2.5016 3.4557 2.2764 1.4631 4.269 1.4631 4.269 2.3291 2.5595 -2.2495 1.7505 0.7505 0.2505 0.2505 -0.7495 -0.7495 -1.2495 2.2521 1.5589 1.5589 0.5605 0.5605 -1.0595 -1.0595 -2.5595 8 8 8 8 8 8 4 4 5 6 7 8 5 6 7 8 9 9 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 71.5 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 2 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371C0622000000200000000000000000000000000000000300000000000000000010000001E0010080000080C81900030C680400200800024424000820000202200088800066C8808262282919380700064D01108D807B040000000400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 (4-hydroxyphenyl)ammonium;iodide IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 (4-hydroxyphenyl)ammonium;iodide IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 (4-hydroxyphenyl)azanium;iodide IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 (4-hydroxyphenyl)azanium;iodide IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 (4-hydroxyphenyl)ammonium;iodide InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C6H7NO.HI/c7-5-1-3-6(8)4-2-5;/h1-4,8H,7H2;1H InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 MTSGGRZKZDMQJK-UHFFFAOYSA-N Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 236.965062 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C6H8INO Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 237.03829 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 C1=CC(=CC=C1[NH3+])O.[I-] SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 C1=CC(=CC=C1[NH3+])O.[I-] Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 47.9 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 236.965062 9 0 0 0 0 0 0 0 2 2