9395 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 15 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 -1 8 1 1 1 1 1 2 3 4 6 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 17 17 17 18 18 18 2 3 4 5 9 10 11 8 8 14 12 13 17 19 20 18 21 22 15 23 16 24 15 16 25 26 27 28 29 30 31 32 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 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 21 22 23 24 25 26 27 28 29 30 31 32 4 3.134 4.866 3.5 4.5 2.268 4 3.134 3.134 4.866 2.5 2.268 4 3.134 2.268 4 5.732 2 4.654 4.2554 1.9174 2.6077 1.731 4.5369 1.731 4.5369 6.042 6.269 5.422 2.5369 1.69 1.4631 1.5 1 2 2.366 0.634 -3.5 -3.5 -3 0 3 2.366 -0.5 -0.5 -2 -1.5 -1.5 3.5 3.232 3.5826 2.8923 2.154 1.7554 -0.19 -0.19 -1.81 -1.81 2.9631 3.81 4.0369 3.542 3.769 2.922 8 8 8 8 8 8 9 9 12 13 14 14 12 13 15 16 15 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 300 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0723802000000000000000000000000000000000000300000000000000000010000001E0004002000080CA1900232C680104110814024424380820000202200288800066C8A08262280919380300064C01108C807B040000000400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 diethyl (4-nitrophenyl) phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 phosphoric acid diethyl (4-nitrophenyl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 diethyl (4-nitrophenyl) phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 diethyl (4-nitrophenyl) phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 diethyl (4-nitrophenyl) phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 phosphoric acid diethyl (4-nitrophenyl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WYMSBXTXOHUIGT-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 275.05587416 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H14NO6P Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 275.19 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOP(=O)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOP(=O)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 90.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 275.05587416 18 0 0 0 0 0 0 0 1 -1