51001535 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 8 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 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 -1 8 1 1 1 2 3 3 4 5 6 7 7 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 24 25 25 25 27 27 28 29 29 30 30 31 17 19 26 32 62 32 8 8 22 26 58 28 10 11 33 34 12 35 36 13 37 38 14 39 40 15 41 42 16 43 44 17 45 46 18 47 48 49 50 51 52 53 20 21 23 54 24 55 23 24 56 57 26 27 28 29 32 30 31 59 31 60 61 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 6.001 4.269 2.5369 3.403 7.501 7.501 6.001 7.001 8.5991 8.5991 7.7331 9.4651 7.7331 9.4651 6.8671 10.3312 6.8671 10.3312 6.001 5.135 6.8671 6.001 5.135 6.8671 5.135 5.135 4.269 6.001 4.269 6.001 5.135 3.403 8.8112 9.2097 8.3871 7.9885 7.521 7.1225 9.6772 10.0757 7.9451 8.3437 9.2531 8.8546 6.655 6.2565 10.5432 10.9417 7.0791 7.4776 10.9512 10.3312 9.7112 4.5981 7.404 4.5981 7.404 6.621 3.732 6.538 5.135 2 0 -4 -6 -4.5 -6.866 -5.134 -4 -6 3.5 4.5 3 5 2 6 1.5 6.5 0.5 7.5 -1 -1.5 -1.5 -3 -2.5 -2.5 -5.5 -4.5 -6 -6 -7 -7 -7.5 -5.5 2.9174 3.6077 5.0826 4.3923 3.5826 2.8923 4.4174 5.1077 1.4174 2.1077 6.5826 5.8923 2.0826 1.3923 5.9174 6.6077 -0.0826 0.6077 7.5 8.12 7.5 -1.19 -1.19 -2.81 -2.81 -4 -7.31 -7.31 -8.12 -5.69 8 8 8 8 8 8 8 8 8 8 8 8 19 19 20 21 22 22 25 25 27 28 29 30 20 21 23 24 23 24 27 28 29 30 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 586 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 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3800000000000000000000000000000000000000306000000000000000014000001E00140800000C0CA1980232CE82D04600890225D25B00820800252200288801066CCA0C263AC4F59B8679A8E4D411C8F9C7BFC8A08E80400040001200000080008000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(4-decoxyphenyl)carbamoyl]-3-nitro-benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(4-decoxyanilino)-oxomethyl]-3-nitrobenzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(4-decoxyphenyl)carbamoyl]-3-nitrobenzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(4-decoxyphenyl)carbamoyl]-3-nitrobenzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(4-decoxyphenyl)carbamoyl]-3-nitro-benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(4-decoxyphenyl)carbamoyl]-3-nitro-benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H30N2O6/c1-2-3-4-5-6-7-8-9-17-32-19-15-13-18(14-16-19)25-23(27)22-20(24(28)29)11-10-12-21(22)26(30)31/h10-16H,2-9,17H2,1H3,(H,25,27)(H,28,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QMJDERPXOFMNHM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 442.21038668 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H30N2O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 442.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCOC1=CC=C(C=C1)NC(=O)C2=C(C=CC=C2[N+](=O)[O-])C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCOC1=CC=C(C=C1)NC(=O)C2=C(C=CC=C2[N+](=O)[O-])C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 121 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 442.21038668 32 0 0 0 0 0 0 0 1 -1