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6850-98-2 molecular structure
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2-[(2,5-dimethylphenyl)carbamoyl]acetic acid

ChemBase ID: 307862
Molecular Formular: C11H13NO3
Molecular Mass: 207.22582
Monoisotopic Mass: 207.08954328
SMILES and InChIs

SMILES:
C(=O)(Nc1c(ccc(c1)C)C)CC(=O)O
Canonical SMILES:
Cc1ccc(cc1NC(=O)CC(=O)O)C
InChI:
InChI=1S/C11H13NO3/c1-7-3-4-8(2)9(5-7)12-10(13)6-11(14)15/h3-5H,6H2,1-2H3,(H,12,13)(H,14,15)
InChIKey:
WMDHWBXNSRIBCJ-UHFFFAOYSA-N

Cite this record

CBID:307862 http://www.chembase.cn/molecule-307862.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2,5-dimethylphenyl)carbamoyl]acetic acid
IUPAC Traditional name
2-[(2,5-dimethylphenyl)carbamoyl]acetic acid
Synonyms
3-[(2,5-dimethylphenyl)amino]-3-oxopropanoic acid
CAS Number
6850-98-2
MDL Number
MFCD08685827

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) 0.91372377  LogD (pH = 7.4) -0.8265357 
Log P 2.1300273  Molar Refractivity 57.3475 cm3
Polarizability 21.116009 Å3 Polar Surface Area 66.4 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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