16213515 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 9 2 10 2 11 2 12 2 13 2 14 2 15 2 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 3.403 3.403 3.403 4.269 2.5369 3.403 4.269 2.5369 4.8059 2 4.8059 2 3.9399 2.866 2.866 -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 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 66.9 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180622000000000000000000000000000000000000000300000000000000000010000001E0010080000080C81900030C680400200800024424000820000202200088800066C8808262282919380700064D01108D807B040000000400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N,2,3,5,6-hexadeuterio-4-deuteriooxy-aniline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N,2,3,5,6-hexadeuterio-4-deuteriooxyaniline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>,<I>N</I>,2,3,5,6-hexadeuterio-4-deuteriooxyaniline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N,2,3,5,6-hexadeuterio-4-deuteriooxyaniline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N,2,3,5,6-hexadeuterio-4-deuteriooxy-aniline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dideuterio-(2,3,5,6-tetradeuterio-4-deuteriooxy-phenyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2/i1D,2D,3D,4D/hD3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PLIKAWJENQZMHA-ZZLZVNDKSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 116.096701068 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H7NO Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 116.17 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1N)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 [2H]C1=C(C(=C(C(=C1N([2H])[2H])[2H])[2H])O[2H])[2H] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 46.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 116.096701068 8 0 0 0 0 0 0 7 1 -1