67978035 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 17 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 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 11 11 12 12 12 13 13 14 14 15 16 17 18 19 20 21 21 21 16 19 10 7 7 9 10 22 15 10 11 16 13 14 15 23 17 18 21 17 24 18 25 19 20 26 27 20 28 29 30 31 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 2 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 2 3.732 2.866 6.3301 5.4641 4.5981 5.4641 3.732 4.5981 3.732 4.5981 4.5981 3.732 5.4641 4.5981 2.866 3.732 5.4641 3.732 2.866 4.5981 5.135 5.135 3.1951 6.001 3.1951 6.001 2.3291 5.2181 4.5981 3.9781 -1.25 -4.25 0.25 -2.75 -4.25 0.25 -3.25 -1.25 1.25 -0.25 -1.75 3.25 1.75 1.75 -2.75 -1.75 2.75 2.75 -3.25 -2.75 4.25 -0.06 -1.44 1.44 1.44 3.06 3.06 -3.06 4.25 4.87 4.25 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 11 12 12 13 14 15 16 19 11 16 13 14 15 17 18 17 18 19 20 20 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 396 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0733100040000000000000000000000000000000000306000000000000000014000001F02140000000C0A81982832C082D040008902255253008200002507002888010066CA082032C19791842108609400C8CD871C88008E08004040000100001000808000020000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-chloro-4-fluoro-5-nitro-N-(p-tolyl)benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-chloro-4-fluoro-N-(4-methylphenyl)-5-nitrobenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-chloro-4-fluoro-<I>N</I>-(4-methylphenyl)-5-nitrobenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-chloro-4-fluoro-N-(4-methylphenyl)-5-nitrobenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-chloranyl-4-fluoranyl-N-(4-methylphenyl)-5-nitro-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-chloro-4-fluoro-5-nitro-N-(p-tolyl)benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H10ClFN2O3/c1-8-2-4-9(5-3-8)17-14(19)10-6-13(18(20)21)12(16)7-11(10)15/h2-7H,1H3,(H,17,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 TWTSBRNYVDVWIW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 308.0363980 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H10ClFN2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 308.69 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)NC(=O)C2=CC(=C(C=C2Cl)F)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)NC(=O)C2=CC(=C(C=C2Cl)F)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 74.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 308.0363980 21 0 0 0 0 0 0 0 1 -1