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5-Hydroxyisophthalic acid

PubChem CID: 69257

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Compound Synonyms 5-Hydroxyisophthalic acid, 618-83-7, 5-Oxyisophthalic acid, 5-hydroxybenzene-1,3-dicarboxylic acid, Isophthalic acid, 5-hydroxy-, 1,3-Benzenedicarboxylic acid, 5-hydroxy-, 5-Hydroxy-1,3-benzenedicarboxylic acid, 5-Hydoxyisophthalic acid, EINECS 210-565-7, MFCD00002515, NSC 302088, 3,5-dicarboxyphenol, BRN 2693561, 95UD7B188K, NSC-302088, EC 210-565-7, 4-10-00-02098 (Beilstein Handbook Reference), 5-Hydroxy-Isophthalic Acid, 5-Hydroxyisophthalicacid, 5-Hydroxyisosphthalic acid, 5-HIPA, SCHEMBL139644, UNII-95UD7B188K, DTXSID1060687, 5-Hydroxyisophthalic acid, 97%, QNVNLUSHGRBCLO-UHFFFAOYSA-, CHEBI:229984, STR02376, NSC302088, AKOS000120371, CS-W017132, FH00559, AC-11758, SY006430, H0794, NS00042244, EN300-20270, Isophthalic acid, 5-hydroxy-(6CI,7CI,8CI), Z104477544, 210-565-7, InChI=1/C8H6O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H,(H,10,11)(H,12,13)
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 94.8
Hydrogen Bond Donor Count 3.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCCCC1
Np Classifier Class Simple phenolic acids
Deep Smiles Occcccc6)C=O)O))))C=O)O
Heavy Atom Count 13.0
Classyfire Class Benzene and substituted derivatives
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Benzoic acids and derivatives
Isotope Atom Count 0.0
Molecular Complexity 203.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 5-hydroxybenzene-1,3-dicarboxylic acid
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Benzenoids
Xlogp 0.7
Gsk 4 400 Rule True
Molecular Formula C8H6O5
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 0.0
Inchi Key QNVNLUSHGRBCLO-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.0
Logs -1.837
Rotatable Bond Count 2.0
Logd 2.781
Synonyms 5-hydroxy-1,3-benzenedicarboxylic acid, 5-hydroxyisophthalic acid, 5-oxyisophthalic acid
Esol Class Very soluble
Functional Groups cC(=O)O, cO
Compound Name 5-Hydroxyisophthalic acid
Prediction Hob Swissadme 0.0
Exact Mass 182.022
Formal Charge 0.0
Monoisotopic Mass 182.022
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 182.13
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -2.2372514615384613
Inchi InChI=1S/C8H6O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H,(H,10,11)(H,12,13)
Smiles C1=C(C=C(C=C1C(=O)O)O)C(=O)O
Nring 1.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Phenolic acids (C6-C1)

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