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164266099 molecular structure
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4-{[(1-hydroxy-9-oxo-9H-xanthen-3-yl)oxy]methyl}benzoic acid

ChemBase ID: 210189
Molecular Formular: C21H14O6
Molecular Mass: 362.33226
Monoisotopic Mass: 362.07903817
SMILES and InChIs

SMILES:
c12c(=O)c3c(oc1cc(cc2O)OCc1ccc(C(=O)O)cc1)cccc3
Canonical SMILES:
OC(=O)c1ccc(cc1)COc1cc(O)c2c(c1)oc1c(c2=O)cccc1
InChI:
InChI=1S/C21H14O6/c22-16-9-14(26-11-12-5-7-13(8-6-12)21(24)25)10-18-19(16)20(23)15-3-1-2-4-17(15)27-18/h1-10,22H,11H2,(H,24,25)
InChIKey:
VVGDKPAICMUBJI-UHFFFAOYSA-N

Cite this record

CBID:210189 http://www.chembase.cn/molecule-210189.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{[(1-hydroxy-9-oxo-9H-xanthen-3-yl)oxy]methyl}benzoic acid
IUPAC Traditional name
4-{[(1-hydroxy-9-oxoxanthen-3-yl)oxy]methyl}benzoic acid
PubChem SID
164266099
PubChem CID
6216810

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6216810 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.063011  H Acceptors
H Donor LogD (pH = 5.5) 3.081333 
LogD (pH = 7.4) 1.4054328  Log P 4.53046 
Molar Refractivity 97.1292 cm3 Polarizability 37.036392 Å3
Polar Surface Area 93.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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