4039 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 17 8 8 8 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 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 7 11 10 12 11 6 8 9 7 18 19 20 21 22 23 24 25 26 27 11 28 29 13 14 15 30 16 31 17 32 17 33 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 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 2.866 4.5981 2.866 2.866 5.4641 5.4641 4.5981 6.3301 4.5981 3.732 3.732 2.866 2 3.732 2 3.732 2.866 5.6762 6.0747 4.386 3.9875 6.6401 6.8671 6.0201 4.9081 4.0611 4.2881 3.9441 4.3426 1.4631 4.269 1.4631 4.269 -4.5 1.5 -0.5 1.5 4 3 2.5 4.5 4.5 0 1 -1.5 -2 -2 -3 -3 -3.5 2.4174 3.1077 3.0826 2.3923 3.9631 4.81 5.0369 5.0369 4.81 3.9631 -0.5826 0.1077 -1.69 -1.69 -3.31 -3.31 8 8 8 8 8 8 12 12 13 14 15 16 13 14 15 16 17 17 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 228 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0723000040000000000000000000000000000000000300000000000000000010000001E02000000000806E19026320E83000400880020D208020208002025000888004E0A880F262285331E833820A4C0111AA8078040000000200000000000000040000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(dimethylamino)ethyl 2-(4-chlorophenoxy)acetate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(4-chlorophenoxy)acetic acid 2-(dimethylamino)ethyl ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(dimethylamino)ethyl 2-(4-chlorophenoxy)acetate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(dimethylamino)ethyl 2-(4-chloranylphenoxy)ethanoate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(4-chlorophenoxy)acetic acid 2-(dimethylamino)ethyl ester InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C12H16ClNO3/c1-14(2)7-8-16-12(15)9-17-11-5-3-10(13)4-6-11/h3-6H,7-9H2,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 XZTYGFHCIAKPGJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 257.081871 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C12H16ClNO3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 257.71334 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CN(C)CCOC(=O)COC1=CC=C(C=C1)Cl SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CN(C)CCOC(=O)COC1=CC=C(C=C1)Cl Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 38.8 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 257.081871 17 0 0 0 0 0 0 0 1 1