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MFCD04039082 molecular structure
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2-hydroxy-5-(3-methoxyphenyl)benzoic acid

ChemBase ID: 91641
Molecular Formular: C14H12O4
Molecular Mass: 244.24268
Monoisotopic Mass: 244.07355886
SMILES and InChIs

SMILES:
Oc1c(cc(cc1)c1cc(ccc1)OC)C(=O)O
Canonical SMILES:
COc1cccc(c1)c1ccc(c(c1)C(=O)O)O
InChI:
InChI=1S/C14H12O4/c1-18-11-4-2-3-9(7-11)10-5-6-13(15)12(8-10)14(16)17/h2-8,15H,1H3,(H,16,17)
InChIKey:
PZGDFXFOZUEBMT-UHFFFAOYSA-N

Cite this record

CBID:91641 http://www.chembase.cn/molecule-91641.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxy-5-(3-methoxyphenyl)benzoic acid
IUPAC Traditional name
2-hydroxy-5-(3-methoxyphenyl)benzoic acid
Synonyms
4-Hydroxy-3'-methoxy[1,1'-biphenyl]-3-carboxylic acid
MDL Number
MFCD04039082
PubChem SID
162078340
PubChem CID
4564140

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 4564140 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.7023754  H Acceptors
H Donor LogD (pH = 5.5) 0.7423738 
LogD (pH = 7.4) -0.034129765  Log P 3.4668176 
Molar Refractivity 66.8945 cm3 Polarizability 26.714376 Å3
Polar Surface Area 66.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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