21334667 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 89 8 7 6 6 6 6 6 6 1 1 1 1 1 1 3 -1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 3 7 15 4 14 5 6 8 10 9 11 8 9 12 13 6 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 3.732 2.866 2.866 2.866 2 3.732 2.866 2 3.732 1.4631 4.269 1.4631 4.269 2.3291 2.3291 2.405 -2.095 1.905 0.905 0.405 0.405 -1.095 -0.595 -0.595 0.715 0.715 -0.905 -0.905 2.215 -2.405 8 8 8 8 8 8 4 4 5 6 7 7 5 6 8 9 8 9 -1 Compound Canonicalized 5 2010.01.29 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 0000037180622000000000000000000000000000000000000000300000000000000000010000001E0010080000080C81900030C680400200800024424000820000202200088800066C8808262282919380700064D01108D807B040000000400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 actinium;(4-hydroxyphenyl)azanide IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 actinium;(4-hydroxyphenyl)azanide IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 actinium;(4-hydroxyphenyl)azanide IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 actinium;(4-hydroxyphenyl)azanide IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 actinium;(4-hydroxyphenyl)azanide InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C6H6NO.Ac/c7-5-1-3-6(8)4-2-5;/h1-4,7-8H;/q-1; InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 QDYAHWJLLWTSAA-UHFFFAOYSA-N Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 335.072691 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C6H6AcNO- Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 335.145692 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 C1=CC(=CC=C1[NH-])O.[Ac] SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 C1=CC(=CC=C1[NH-])O.[Ac] Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 21.2 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 335.072691 9 0 0 0 0 0 0 0 2 2