6437356 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 15 8 8 8 8 8 7 7 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 1 1 2 2 3 4 5 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 15 15 16 4 5 6 16 14 29 14 30 31 9 11 13 10 12 24 10 17 18 14 19 12 20 21 22 23 15 25 26 16 27 28 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 10 8 9 14 19 3 1 15 13 27 16 28 1 2 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 6.8671 2.5369 3.403 7.7331 6.3671 7.3671 5.135 5.135 4.269 4.269 6.001 6.001 5.135 3.403 6.001 6.001 3.6584 4.0569 4.269 6.2131 6.6116 6.6116 6.2131 5.135 4.5244 4.923 6.538 5.4641 2 7.7331 6.6771 -2.2985 2.2015 3.7015 -2.7985 -3.1645 -1.4325 0.7015 2.7015 1.2015 2.2015 1.2015 2.2015 -0.2985 2.7015 -0.7985 -1.7985 1.3091 0.6189 2.8215 0.6189 1.3091 2.0938 2.7841 3.3215 -0.1909 -0.8811 -0.4885 -2.1085 2.5115 -3.4185 -3.7015 3 10 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 326 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07338020000000000000000000000000000000000002C0000000000000000000000001E08100820000828C98004000803C00210884020D208808000000000000800818800000240080001201440000210009000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(E)-3-phosphonoallyl]piperazine-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(E)-3-phosphonoprop-2-enyl]-2-piperazinecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(<I>E</I>)-3-phosphonoprop-2-enyl]piperazine-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(E)-3-phosphonoprop-2-enyl]piperazine-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(E)-3-phosphonoprop-2-enyl]piperazine-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(E)-3-phosphonoallyl]piperazine-2-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H15N2O5P/c11-8(12)7-6-10(4-2-9-7)3-1-5-16(13,14)15/h1,5,7,9H,2-4,6H2,(H,11,12)(H2,13,14,15)/b5-1+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VZXMZMJSGLFKQI-ORCRQEGFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 250.07185858 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H15N2O5P Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 250.19 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CC(N1)C(=O)O)CC=CP(=O)(O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CC(N1)C(=O)O)C/C=C/P(=O)(O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 110 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 250.07185858 16 1 0 1 1 1 0 0 1 -1