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63070-58-6 molecular structure
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2-[(2,5-dimethoxyphenyl)carbamoyl]acetic acid

ChemBase ID: 307854
Molecular Formular: C11H13NO5
Molecular Mass: 239.22462
Monoisotopic Mass: 239.07937252
SMILES and InChIs

SMILES:
C(=O)(Nc1cc(ccc1OC)OC)CC(=O)O
Canonical SMILES:
COc1ccc(cc1NC(=O)CC(=O)O)OC
InChI:
InChI=1S/C11H13NO5/c1-16-7-3-4-9(17-2)8(5-7)12-10(13)6-11(14)15/h3-5H,6H2,1-2H3,(H,12,13)(H,14,15)
InChIKey:
ZMRQBSALBQMCCZ-UHFFFAOYSA-N

Cite this record

CBID:307854 http://www.chembase.cn/molecule-307854.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2,5-dimethoxyphenyl)carbamoyl]acetic acid
IUPAC Traditional name
2-[(2,5-dimethoxyphenyl)carbamoyl]acetic acid
Synonyms
3-[(2,5-dimethoxyphenyl)amino]-3-oxopropanoic acid
CAS Number
63070-58-6
MDL Number
MFCD08685821

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.0979028  LogD (pH = 7.4) -2.5516996 
Log P 0.7878421  Molar Refractivity 60.1915 cm3
Polarizability 22.706942 Å3 Polar Surface Area 84.86 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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