70683996 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 42 43 8 8 8 8 8 7 7 6 6 6 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 4 -1 7 1 1 1 2 2 3 4 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 18 19 20 20 21 22 22 23 23 25 25 26 26 27 11 15 24 43 24 7 7 8 9 28 19 10 12 13 14 16 24 17 18 21 29 17 30 18 31 20 32 33 19 34 35 36 21 22 23 37 25 38 26 39 27 40 27 41 42 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 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 31 32 33 34 35 36 37 38 39 40 41 42 43 8.5991 2.5369 3.403 6.001 4.269 5.135 5.135 5.135 6.001 4.269 7.7331 6.001 6.001 6.8671 8.5991 4.269 6.8671 7.7331 5.135 9.4651 6.001 10.3312 9.4651 3.403 11.1972 10.3312 11.1972 4.5981 6.538 5.4641 6.8671 8.3871 7.9885 3.732 6.8671 8.27 6.538 10.3312 8.9282 11.7341 10.3312 11.7341 2 1.75 -1.75 -0.25 -4.75 -4.75 -0.25 -4.25 -1.25 0.25 -1.75 1.25 -1.75 1.25 -0.25 2.75 -2.75 1.75 0.25 -3.25 3.25 -2.75 2.75 4.25 -1.25 3.25 4.75 4.25 0.06 -1.44 1.56 -0.87 3.3326 2.6423 -3.06 2.37 -0.06 -3.06 2.13 4.56 2.94 5.37 4.56 -1.44 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 11 11 12 13 14 16 19 20 20 22 23 25 26 10 12 13 14 16 17 18 21 17 18 19 21 22 23 25 26 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 495 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38000000000000000000000000000000000000003060C0000000000000015000001E00140800000C0CA1980230CE82D04600890224D24B00820800252200288801066CCA0C267AC4B59B8679A8E6D011C8F9C7BCC8208E00408040000200000081008000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-benzyloxyanilino)-5-nitro-benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-nitro-2-(4-phenylmethoxyanilino)benzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-nitro-2-(4-phenylmethoxyanilino)benzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-nitro-2-(4-phenylmethoxyanilino)benzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-nitro-2-[(4-phenylmethoxyphenyl)amino]benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-benzoxyanilino)-5-nitro-benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H16N2O5/c23-20(24)18-12-16(22(25)26)8-11-19(18)21-15-6-9-17(10-7-15)27-13-14-4-2-1-3-5-14/h1-12,21H,13H2,(H,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DZABFGDGHFQDHR-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 364.10592162 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H16N2O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 364.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)COC2=CC=C(C=C2)NC3=C(C=C(C=C3)[N+](=O)[O-])C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)COC2=CC=C(C=C2)NC3=C(C=C(C=C3)[N+](=O)[O-])C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 104 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 364.10592162 27 0 0 0 0 0 0 0 1 -1