3593596 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 7 7 7 6 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 3 -1 7 1 1 2 3 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 12 13 13 14 14 16 17 17 18 18 19 20 21 21 21 22 22 22 22 24 24 24 15 23 7 7 10 15 28 13 23 36 11 12 14 15 11 16 21 17 18 12 25 19 20 16 26 27 19 29 20 30 31 32 33 34 35 23 24 37 38 39 40 41 2 2 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 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 3.732 7.1962 2 2.866 5.4641 5.4641 2.866 4.5981 4.5981 5.4641 3.732 3.732 5.4641 5.4641 4.5981 5.4641 6.3301 4.5981 6.3301 4.5981 4.5981 6.3301 6.3301 7.1962 3.1951 6.001 6.001 6.001 6.8671 4.0611 6.8671 4.0611 3.9781 4.5981 5.2181 4.9272 6.1181 5.7196 7.5062 7.7331 6.8862 -0.75 3.25 -3.75 -5.25 -0.75 3.25 -4.25 -2.25 -4.25 0.25 -3.75 -2.75 2.25 -2.75 -1.25 -3.75 0.75 0.75 1.75 1.75 -5.25 4.75 3.75 5.25 -2.44 -2.44 -4.06 -1.06 0.44 0.44 2.06 2.06 -5.25 -5.87 -5.25 3.56 5.3326 4.6423 4.7131 5.56 5.7869 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 11 13 13 14 17 18 12 14 11 16 17 18 12 19 20 16 19 20 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 469 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E07B3800000000000000000000000000000000000000306000000000000000014000001E00140000000C0881980032C082D040008902255253008200002502002888010064CA082032C09591842108609400C8C9871C88008E40008040000200008001008000040000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 4-methyl-3-nitro-N-[4-(propanoylamino)phenyl]benzamide IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 4-methyl-3-nitro-N-[4-(1-oxopropylamino)phenyl]benzamide IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 4-methyl-3-nitro-N-[4-(propanoylamino)phenyl]benzamide IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 4-methyl-3-nitro-N-[4-(propanoylamino)phenyl]benzamide IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 4-methyl-3-nitro-N-(4-propionamidophenyl)benzamide InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C17H17N3O4/c1-3-16(21)18-13-6-8-14(9-7-13)19-17(22)12-5-4-11(2)15(10-12)20(23)24/h4-10H,3H2,1-2H3,(H,18,21)(H,19,22) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 UFOWDOCPOBPGGY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 327.121906 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C17H17N3O4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 327.33458 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCC(=O)NC1=CC=C(C=C1)NC(=O)C2=CC(=C(C=C2)C)[N+](=O)[O-] SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCC(=O)NC1=CC=C(C=C1)NC(=O)C2=CC(=C(C=C2)C)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 104 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 327.121906 24 0 0 0 0 0 0 0 1 15