1228 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 33 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 1 1 2 2 3 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 4 5 6 15 16 31 16 32 33 9 10 12 11 13 28 11 17 18 13 19 20 16 21 14 22 23 24 25 15 26 27 29 30 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 1 1 1 1 1 11 8 9 16 21 3 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 33 6.8671 2.5369 3.403 7.7331 6.3671 7.3671 5.135 5.135 4.269 6.001 4.269 5.135 6.001 6.001 6.001 3.403 4.0569 3.6584 6.6116 6.2131 4.269 4.923 4.5244 6.2131 6.6116 6.2131 6.6116 5.135 5.789 5.3905 2 7.7331 5.7471 2.44 -2.06 -3.56 2.94 3.306 1.574 -0.56 -2.56 -1.06 -1.06 -2.06 0.44 -2.06 0.94 1.94 -2.56 -0.4774 -1.1677 -1.1677 -0.4774 -2.68 1.0226 0.3323 -2.6426 -1.9523 0.3574 1.0477 -3.18 2.5226 1.8323 -2.37 3.56 3.306 3 11 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 292 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07338020000000000000000000000000000000000002C0000000000000000000000001E08100820000828C98004000803C002100840009008800000000000000000818800000240080000201440000210009000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(3-phosphonopropyl)piperazine-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(3-phosphonopropyl)-2-piperazinecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(3-phosphonopropyl)piperazine-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(3-phosphonopropyl)piperazine-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(3-phosphonopropyl)piperazine-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(3-phosphonopropyl)piperazine-2-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H17N2O5P/c11-8(12)7-6-10(4-2-9-7)3-1-5-16(13,14)15/h7,9H,1-6H2,(H,11,12)(H2,13,14,15) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CUVGUPIVTLGRGI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -6.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 252.08750864 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H17N2O5P Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 252.20 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CC(N1)C(=O)O)CCCP(=O)(O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CC(N1)C(=O)O)CCCP(=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 2021.10.14 252.08750864 16 1 0 1 0 0 0 0 1 -1