6918236 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 15 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 4 5 6 15 16 17 29 30 9 10 12 13 14 28 11 18 19 13 16 14 20 21 15 22 23 17 24 25 26 27 17 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 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 7.6822 4.1852 2 8.4641 8.3057 7.0588 5.1877 3.1632 5.4102 4.2867 4.7867 5.9695 3.3858 3.7867 6.9004 3.853 2.9446 5.9688 5.7968 5.3453 4.6488 5.5047 6.2928 3.9247 3.2281 7.3653 6.5771 2.5588 9.0412 8.0792 -0.6164 -2.022 -0.9697 -1.2398 0.1655 -1.3982 0.2653 1.2402 1.2402 -0.1686 2.022 -0.3582 0.2653 2.022 0.0071 -1.0788 -0.6414 0.9712 1.7249 2.291 2.6265 -0.7685 -0.8873 2.6265 2.291 0.4174 0.5362 1.3782 -1.0133 0.7426 8 8 8 8 10 10 13 16 13 16 17 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 452 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0733802000000000000000000000000400000000000000000000400000058000000001E0810082000080CC98004000003C0001088408450408000000020000000088188004800000800C0200400000010008001400000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(8,9-dioxo-2,6-diazabicyclo[5.2.0]non-1(7)-en-2-yl)ethylphosphonic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(8,9-dioxo-2,6-diazabicyclo[5.2.0]non-1(7)-en-2-yl)ethylphosphonic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(8,9-dioxo-2,6-diazabicyclo[5.2.0]non-1(7)-en-2-yl)ethylphosphonic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(8,9-dioxo-2,6-diazabicyclo[5.2.0]non-1(7)-en-2-yl)ethylphosphonic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[8,9-bis(oxidanylidene)-2,6-diazabicyclo[5.2.0]non-1(7)-en-2-yl]ethylphosphonic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(8,9-diketo-2,6-diazabicyclo[5.2.0]non-1(7)-en-2-yl)ethylphosphonic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H13N2O5P/c12-8-6-7(9(8)13)11(3-1-2-10-6)4-5-17(14,15)16/h10H,1-5H2,(H2,14,15,16) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BDABGOLMYNHHTR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -1.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 260.05620852 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H13N2O5P Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 260.18 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CNC2=C(C(=O)C2=O)N(C1)CCP(=O)(O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CNC2=C(C(=O)C2=O)N(C1)CCP(=O)(O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 107 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 260.05620852 17 0 0 0 0 0 0 0 1 -1