70618839 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 39 40 41 8 8 8 8 8 7 7 7 6 6 6 6 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 -1 7 1 1 2 3 4 4 5 6 6 6 7 8 8 8 9 9 9 10 11 11 12 13 13 14 15 15 16 17 17 18 18 19 19 19 20 20 21 21 22 23 23 23 12 7 7 24 41 24 10 19 28 14 23 39 40 10 11 12 13 14 25 15 16 26 16 17 18 27 20 29 21 30 31 32 33 22 34 22 35 36 24 37 38 2 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 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 34 35 36 37 38 39 40 41 2.269 4.8671 5.7331 1.836 2.702 1.403 4.8671 4.434 3.135 2.269 4.001 3.135 2.269 4.001 4.001 3.135 4.8671 4.001 0.5369 5.7331 4.8671 5.7331 3.568 2.702 4.538 1.732 3.135 1.403 4.8671 3.4641 0.2269 0 0.8469 6.27 4.8671 6.27 3.9666 3.1695 4.971 4.434 1.299 8.475 3.975 5.475 1.5 0 6.975 4.975 1 6.975 6.475 6.475 7.975 5.475 5.475 8.475 4.975 7.975 9.475 6.475 8.475 9.975 9.475 1.5 1 6.785 5.165 4.355 7.595 7.355 9.785 7.0119 6.165 5.938 8.1649 10.5949 9.785 1.975 1.975 1.31 0.38 1.19 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 11 13 14 15 15 17 18 20 21 10 11 13 14 16 16 17 18 20 21 22 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 377 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3800000000000000000000000000000000000000306000000000000000014000001E00140800000C0CC1980432C882D042008902A4D24B008200002502002888818864CA0A203AC0959184218860900048C9C71C88C08E00008040000200000001008000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-aminoacetic acid;[2-(methylamino)-5-nitro-phenyl]-phenyl-methanone IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-aminoacetic acid;[2-(methylamino)-5-nitrophenyl]-phenylmethanone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-aminoacetic acid;[2-(methylamino)-5-nitrophenyl]-phenylmethanone IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-aminoacetic acid;[2-(methylamino)-5-nitrophenyl]-phenylmethanone IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-azanylethanoic acid;[2-(methylamino)-5-nitro-phenyl]-phenyl-methanone IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-aminoacetic acid;[2-(methylamino)-5-nitro-phenyl]-phenyl-methanone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H12N2O3.C2H5NO2/c1-15-13-8-7-11(16(18)19)9-12(13)14(17)10-5-3-2-4-6-10;3-1-2(4)5/h2-9,15H,1H3;1,3H2,(H,4,5) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ULAPEJBHXDZXEU-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 331.11682065 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H17N3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 331.32 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CNC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)C2=CC=CC=C2.C(C(=O)O)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CNC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)C2=CC=CC=C2.C(C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 138 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 331.11682065 24 0 0 0 0 0 0 0 2 -1