378 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 15 8 8 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 6 -1 8 1 1 1 1 1 2 3 4 6 7 8 9 9 10 10 11 11 12 12 13 14 2 3 4 5 9 19 20 8 8 10 11 12 13 14 13 15 14 16 17 18 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 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 3.732 2.866 4.5981 3.232 4.232 2 3.732 2.866 2.866 2.866 3.732 2 3.732 2 4.269 1.4631 4.269 1.4631 4.5981 2.612 1.94 1.44 2.44 2.806 1.074 -3.06 -3.06 -2.56 0.44 -1.56 -0.06 -0.06 -1.06 -1.06 0.25 0.25 -1.37 -1.37 3.06 2.806 8 8 8 8 8 8 9 9 10 10 11 12 11 12 13 14 13 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 250 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180623802000000000000000000000000000000000000300000000000000000010000001E0004082000080C81900030C680104110814024424380820000202200288800066C8A08262280919380300064C01108C807B040000000400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-nitrophenyl) dihydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-nitrophenyl) dihydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-nitrophenyl) dihydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-nitrophenyl) dihydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-nitrophenyl) dihydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-nitrophenyl) dihydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XZKIHKMTEMTJQX-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 218.99327391 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H6NO6P Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 219.09 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 113 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 218.99327391 14 0 0 0 0 0 0 0 1 -1