1641 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 17 15 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 4 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 3 4 5 8 27 28 10 23 24 8 9 10 16 17 18 11 12 19 20 13 21 14 22 15 25 15 26 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 7 8 9 10 16 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 4.269 5.135 5.135 6.135 4.135 2.5369 4.269 5.135 4.269 3.403 3.403 5.135 3.403 5.135 4.269 4.269 5.3471 5.7456 3.8015 3.0044 2.866 5.672 2 2.5369 2.866 5.672 5.672 6.445 -3.405 2.095 3.095 2.095 2.095 0.595 0.595 1.095 -0.405 1.095 -0.905 -0.905 -1.905 -1.905 -2.405 1.215 0.5124 1.2027 1.57 1.57 -0.595 -0.595 0.905 -0.025 -2.215 -2.215 3.405 1.5581 3 8 8 8 8 8 8 7 9 9 11 12 13 14 10 11 12 13 14 15 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 238 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0723002040000000000000000000000000000000000300000000000000000010000001C0A100820000D02C918243000804000108042204200800200002005000888800002880820228193118020002090000888071080C00E84000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3-amino-2-(4-chlorophenyl)propyl]phosphonic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3-amino-2-(4-chlorophenyl)propyl]phosphonic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3-amino-2-(4-chlorophenyl)propyl]phosphonic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3-amino-2-(4-chlorophenyl)propyl]phosphonic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3-azanyl-2-(4-chlorophenyl)propyl]phosphonic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3-amino-2-(4-chlorophenyl)propyl]phosphonic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H13ClNO3P/c10-9-3-1-7(2-4-9)8(5-11)6-15(12,13)14/h1-4,8H,5-6,11H2,(H2,12,13,14) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VSGNGLJPOGUDON-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 249.0321580 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H13ClNO3P Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 249.63 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C(CN)CP(=O)(O)O)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C(CN)CP(=O)(O)O)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 83.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 249.0321580 15 1 0 1 0 0 0 0 1 -1