11522867 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 34 35 36 37 15 9 9 8 8 8 8 8 7 7 6 6 6 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 1 1 2 3 4 5 6 8 9 9 9 10 10 10 11 11 11 11 12 12 13 13 14 14 14 16 16 17 17 18 19 21 22 22 22 4 5 7 15 15 15 36 37 20 21 12 21 30 20 31 32 12 13 23 24 20 25 16 17 15 18 19 18 26 19 27 28 29 22 33 34 35 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 12 9 11 20 25 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 34 35 36 37 5.135 6.135 4.135 5.135 6.135 3.403 4.135 6.001 4.269 2.5369 5.135 4.269 5.135 5.135 5.135 4.269 6.001 4.269 6.001 3.403 5.135 5.135 5.3471 5.7456 4.8059 3.732 6.538 3.732 6.538 3.732 2 2.5369 4.515 5.135 5.755 5.672 6.445 3.345 2.345 2.345 4.345 3.345 -0.655 3.345 -3.155 -3.155 -2.155 -1.655 -2.155 -0.655 1.345 2.345 -0.155 -0.155 0.845 0.845 -1.655 -3.655 -4.655 -2.2376 -1.5473 -2.465 -0.465 -0.465 1.155 1.155 -3.465 -1.845 -2.775 -4.655 -5.275 -4.655 4.655 3.8819 3 8 8 8 8 8 8 12 13 13 14 14 16 17 11 16 17 18 19 18 19 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 474 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0733982000000000000000000000000000000000000300000000000000000010000001F08100820000C28C19814320082C000108842215210800200002000000888818800880860328091319420002096008888071888C08E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [[4-(2-acetamido-3-amino-3-oxo-propyl)phenyl]-difluoro-methyl]phosphonic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 [[4-(2-acetamido-3-amino-3-oxopropyl)phenyl]-difluoromethyl]phosphonic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [[4-(2-acetamido-3-amino-3-oxopropyl)phenyl]-difluoromethyl]phosphonic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [[4-(2-acetamido-3-amino-3-oxopropyl)phenyl]-difluoromethyl]phosphonic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [[4-(2-acetamido-3-azanyl-3-oxidanylidene-propyl)phenyl]-bis(fluoranyl)methyl]phosphonic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [[4-(2-acetamido-3-amino-3-keto-propyl)phenyl]-difluoro-methyl]phosphonic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H15F2N2O5P/c1-7(17)16-10(11(15)18)6-8-2-4-9(5-3-8)12(13,14)22(19,20)21/h2-5,10H,6H2,1H3,(H2,15,18)(H,16,17)(H2,19,20,21) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ADQRUBWJOBSRJE-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -1.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.06866491 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H15F2N2O5P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.23 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)NC(CC1=CC=C(C=C1)C(F)(F)P(=O)(O)O)C(=O)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)NC(CC1=CC=C(C=C1)C(F)(F)P(=O)(O)O)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 130 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.06866491 22 1 0 1 0 0 0 0 1 -1