21334842 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 38 15 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 1 1 1 1 2 3 4 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 16 17 18 18 18 19 19 19 3 4 5 14 15 37 38 9 18 27 15 19 33 9 10 20 21 15 22 12 13 14 16 17 16 23 17 24 25 26 28 29 30 31 32 34 35 36 1 1 2 1 2 1 1 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 1 1 1 1 9 6 8 15 22 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 38 5.4641 4.5981 6.3301 4.9641 5.9641 2.866 2.866 4.5981 3.732 4.5981 4.5981 3.732 5.4641 4.5981 3.732 3.732 5.4641 2 2.866 4.8101 5.2087 3.732 3.1951 6.001 4.386 3.9875 2.866 3.1951 6.001 1.69 1.4631 2.31 2.3291 2.246 2.866 3.486 6.3301 4.3441 3.19 -3.31 3.69 4.056 2.324 -1.31 -3.31 -1.31 -1.81 -0.31 1.69 0.19 0.19 2.69 -2.81 1.19 1.19 -1.81 -4.31 -1.8926 -1.2023 -1.19 -0.12 -0.12 3.2726 2.5823 -0.69 1.5 1.5 -1.2731 -2.12 -2.3469 -3 -4.31 -4.93 -4.31 4.31 4.056 3 8 8 8 8 8 8 9 10 10 11 11 12 13 8 12 13 16 17 16 17 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 337 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 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 00000371E0733802000000000000000000000000000000000000300000000000000000010000001E08100820000C28C99804320082C000108842215210800200002000000888818800880860328091319420002092000888071888C08E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-[2,3-bis(methylamino)-3-oxo-propyl]phenyl]methylphosphonic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-[2,3-bis(methylamino)-3-oxopropyl]phenyl]methylphosphonic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-[2,3-bis(methylamino)-3-oxopropyl]phenyl]methylphosphonic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-[2,3-bis(methylamino)-3-oxopropyl]phenyl]methylphosphonic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-[2,3-bis(methylamino)-3-oxidanylidene-propyl]phenyl]methylphosphonic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-[3-keto-2,3-bis(methylamino)propyl]benzyl]phosphonic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H19N2O4P/c1-13-11(12(15)14-2)7-9-3-5-10(6-4-9)8-19(16,17)18/h3-6,11,13H,7-8H2,1-2H3,(H,14,15)(H2,16,17,18) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NOPUXVAOMPAOSO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 286.10824409 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H19N2O4P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 286.26 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CNC(CC1=CC=C(C=C1)CP(=O)(O)O)C(=O)NC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CNC(CC1=CC=C(C=C1)CP(=O)(O)O)C(=O)NC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 98.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 286.10824409 19 1 0 1 0 0 0 0 1 -1