59890324 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 15 3 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 6 15 3 13 14 4 5 7 9 8 10 7 8 11 12 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 2.866 2.866 2.866 2 3.732 2.866 2 3.732 1.4631 4.269 1.4631 4.269 3.403 2.3291 2.3291 -2 2 1 0.5 0.5 -1 -0.5 -0.5 0.81 0.81 -0.81 -0.81 2.31 2.31 -2.31 8 8 8 8 8 8 3 3 4 5 6 6 4 5 7 8 7 8 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.402 Cactvs xemistry.com 2012.05.21 66.9 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.402 Cactvs xemistry.com 2012.05.21 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.402 Cactvs xemistry.com 2012.05.21 2 Count Rotatable Bond 5 E_NROTBONDS 3.402 Cactvs xemistry.com 2012.05.21 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.402 Cactvs xemistry.com 2012.05.21 0000037180622000000000000000000000000000000000000000300000000000000000010000001E0010080000080C81900030C680400200800024424000820000202200088800066C8808262282919380700064D01108D807B040000000400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.05.21 4-tritiooxyaniline IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.05.21 4-tritiooxyaniline IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.05.21 4-tritiooxyaniline IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.05.21 4-tritiooxyaniline IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.05.21 (4-tritiooxyphenyl)amine InChI Standard 1 1.0.4 InChI iupac.org 2012.05.21 InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2/i/hT InChIKey Standard 1 1.0.4 InChI iupac.org 2012.05.21 PLIKAWJENQZMHA-MNYXATJNSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.05.21 0 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 111.060988 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 C6H7NO Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 111.133989 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.05.21 C1=CC(=CC=C1N)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.05.21 [3H]OC1=CC=C(C=C1)N Topological Polar Surface Area 7 E_TPSA 3.402 Cactvs xemistry.com 2012.05.21 46.2 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 111.060988 8 0 0 0 0 0 0 1 1 4