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Methyl 3-Hydroxybenzoate

PubChem CID: 88068

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Compound Synonyms Methyl 3-hydroxybenzoate, 19438-10-9, Methyl m-hydroxybenzoate, m-Carbomethoxyphenol, 3-Hydroxybenzoic acid methyl ester, m-Hydroxybenzoic acid methyl ester, Benzoic acid, 3-hydroxy-, methyl ester, Methyl m-oxybenzoate, 3-(Methoxycarbonyl)phenol, 3-hydroxy-benzoic acid methyl ester, 3-carbomethoxyphenol, Benzoic acid, m-hydroxy-, methyl ester, MFCD00002295, NSC 40536, 569M9G3STJ, EINECS 243-071-5, NSC-40536, AI3-31869, DTXSID50173071, BENZOIC ACID,3-HYDROXY,METHYL ESTER, UNII-569M9G3STJ, methyl 3hydroxybenzoate, methyl-3-hydroxybenzoate, methyl metahydroxybenzoate, methyl 3- hydroxybenzoate, methyl 3-hydroxy-benzoate, Methyl-3-hydroxy-benzoate, SCHEMBL67203, METHYL3-HYDROXYBENZOATE, 3-HO-C6H4-COOCH3, CHEMBL2272613, DTXCID8095562, Methyl 3-hydroxybenzoate, 99%, CHEBI:165218, 3-hydroxy benzoic acid methyl ester, CS-B0668, METHYL META HYDROXY BENZOATE, NSC40536, AB7533, STK019404, AKOS000120513, CCG-357318, FM25415, PS-5398, HY-90004, SY001617, DB-044861, H0215, NS00008226, EN300-15490, Benzoic acid, 3-hydroxy-, methyl ester (9CI), Benzoic acid, m-hydroxy-, methyl ester (8CI), AE-562/40228867, Q27261392, F3146-0101, 243-071-5
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 46.5
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Np Classifier Class Simple phenolic acids
Deep Smiles COC=O)cccccc6)O
Heavy Atom Count 11.0
Classyfire Class Benzene and substituted derivatives
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Benzoic acids and derivatives
Isotope Atom Count 0.0
Molecular Complexity 144.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name methyl 3-hydroxybenzoate
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Benzenoids
Xlogp 1.9
Gsk 4 400 Rule True
Molecular Formula C8H8O3
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 0.0
Inchi Key YKUCHDXIBAQWSF-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.125
Logs -1.579
Rotatable Bond Count 2.0
Logd 1.879
Synonyms methyl 3-hydroxybenzoate
Esol Class Soluble
Functional Groups cC(=O)OC, cO
Compound Name Methyl 3-Hydroxybenzoate
Prediction Hob Swissadme 0.0
Exact Mass 152.047
Formal Charge 0.0
Monoisotopic Mass 152.047
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 152.15
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 -2.2456601636363636
Inchi InChI=1S/C8H8O3/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5,9H,1H3
Smiles COC(=O)C1=CC(=CC=C1)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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