63257393 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 17 9 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 4 -1 7 1 1 2 3 4 5 6 6 6 7 8 8 8 9 9 9 10 10 12 12 13 13 14 15 16 16 17 18 18 19 20 20 14 21 11 7 7 10 11 22 15 17 29 30 11 12 14 13 16 15 23 17 24 18 19 20 25 21 19 26 27 21 28 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 2 2 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 3.403 4.269 6.001 6.8671 7.7331 4.269 6.8671 2.5369 5.135 4.269 5.135 6.001 3.403 4.269 6.001 5.135 3.403 4.269 5.135 5.135 4.269 3.732 6.538 2.866 5.672 3.732 5.135 5.672 2 2.5369 1.25 -4.25 -0.25 4.25 2.75 -0.25 3.25 -3.25 1.25 -1.25 0.25 1.75 -1.75 1.75 2.75 -1.75 -2.75 2.75 3.25 -2.75 -3.25 0.06 1.44 -1.44 -1.44 3.06 3.87 -3.06 -2.94 -3.87 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 12 13 14 15 16 17 18 20 12 14 13 16 15 17 18 19 20 21 19 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 407 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0733100040000000000000000000000000000000000306000000000000000014000001F02140000000C0A81982830C082D040008902255253008200002507002888010066CA082032C1D7D1842108609400C8CD871C88008E00004040040100000000808008020000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-amino-4-fluoro-phenyl)-2-chloro-5-nitro-benzamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-amino-4-fluorophenyl)-2-chloro-5-nitrobenzamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-(3-amino-4-fluorophenyl)-2-chloro-5-nitrobenzamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-amino-4-fluorophenyl)-2-chloro-5-nitrobenzamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-azanyl-4-fluoranyl-phenyl)-2-chloranyl-5-nitro-benzamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-amino-4-fluoro-phenyl)-2-chloro-5-nitro-benzamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H9ClFN3O3/c14-10-3-2-8(18(20)21)6-9(10)13(19)17-7-1-4-11(15)12(16)5-7/h1-6H,16H2,(H,17,19) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GVNQQZXUBIABHW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 309.0316470 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H9ClFN3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 309.68 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1NC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl)N)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1NC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl)N)F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 101 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 309.0316470 21 0 0 0 0 0 0 0 1 -1