19830398 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 7 7 8 8 8 9 10 11 12 14 14 14 14 9 10 7 18 15 22 15 13 9 10 11 12 13 11 12 16 17 15 19 20 21 1 1 1 1 1 1 2 3 2 1 2 1 1 1 2 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 8.27 4.8059 6.538 2.269 1.403 6.538 6.538 6.538 7.404 5.672 7.404 5.672 6.538 0.5369 1.403 7.9409 5.135 7.0749 0.8469 0 0.2269 2.8059 4 4 5 3.1365 1.6365 0 4 2 3.5 3.5 2.5 2.5 1 3.1365 2.6365 2.19 2.19 5.31 3.6735 3.4465 2.5996 2.8265 8 8 8 8 8 8 7 7 8 8 9 10 9 10 11 12 11 12 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 207 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0000037180723000001800000000000000000000000000000000300000000000000000010000001E0040080001AC04819800320E80000200980620D208002200002020040088000408A808A62282111280700024C011089A1F80C0000E20000010002004004000002000400800000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid;3,5-dibromo-4-hydroxy-benzonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid;3,5-dibromo-4-hydroxybenzonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid;3,5-dibromo-4-hydroxybenzonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid;3,5-dibromo-4-hydroxybenzonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,5-bis(bromanyl)-4-oxidanyl-benzenecarbonitrile;ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid;3,5-dibromo-4-hydroxy-benzonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C7H3Br2NO.C2H4O2/c8-5-1-4(3-10)2-6(9)7(5)11;1-2(3)4/h1-2,11H;1H3,(H,3,4) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YTZXFENOSCFLFM-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.87722 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C9H7Br2NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.96 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)O.C1=C(C=C(C(=C1Br)O)Br)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)O.C1=C(C=C(C(=C1Br)O)Br)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 81.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.87927 15 0 0 0 0 0 0 0 2 -1