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312746-96-6 molecular structure
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2-(2-hydroxyphenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

ChemBase ID: 56154
Molecular Formular: C15H9NO5
Molecular Mass: 283.23566
Monoisotopic Mass: 283.04807239
SMILES and InChIs

SMILES:
c1ccc(c(c1)O)N1C(=O)c2c(C1=O)ccc(c2)C(=O)O
Canonical SMILES:
O=C1c2cc(ccc2C(=O)N1c1ccccc1O)C(=O)O
InChI:
InChI=1S/C15H9NO5/c17-12-4-2-1-3-11(12)16-13(18)9-6-5-8(15(20)21)7-10(9)14(16)19/h1-7,17H,(H,20,21)
InChIKey:
LOCUVUONCCLSGK-UHFFFAOYSA-N

Cite this record

CBID:56154 http://www.chembase.cn/molecule-56154.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-hydroxyphenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
IUPAC Traditional name
2-(2-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
Synonyms
2-(2-Hydroxyphenyl)-1,3-dioxoisoindoline-5-carboxylic acid
CAS Number
312746-96-6
MDL Number
MFCD00411806
PubChem SID
162060917
PubChem CID
746439

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 746439 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4899015  H Acceptors
H Donor LogD (pH = 5.5) -0.07307265 
LogD (pH = 7.4) -1.506679  Log P 1.9290751 
Molar Refractivity 73.2262 cm3 Polarizability 27.099073 Å3
Polar Surface Area 94.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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