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905810-26-6 molecular structure
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2-[(3-chloro-4-fluorophenyl)carbamoyl]acetic acid

ChemBase ID: 307856
Molecular Formular: C9H7ClFNO3
Molecular Mass: 231.6081832
Monoisotopic Mass: 231.00984899
SMILES and InChIs

SMILES:
C(=O)(CC(=O)O)Nc1cc(c(cc1)F)Cl
Canonical SMILES:
O=C(Nc1ccc(c(c1)Cl)F)CC(=O)O
InChI:
InChI=1S/C9H7ClFNO3/c10-6-3-5(1-2-7(6)11)12-8(13)4-9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)
InChIKey:
FTLYYVGOFRQPIX-UHFFFAOYSA-N

Cite this record

CBID:307856 http://www.chembase.cn/molecule-307856.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(3-chloro-4-fluorophenyl)carbamoyl]acetic acid
IUPAC Traditional name
2-[(3-chloro-4-fluorophenyl)carbamoyl]acetic acid
Synonyms
3-[(3-chloro-4-fluorophenyl)amino]-3-oxopropanoic acid
CAS Number
905810-26-6
MDL Number
MFCD08685824

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) -0.35826677  LogD (pH = 7.4) -1.5816966 
Log P 1.8499312  Molar Refractivity 52.2863 cm3
Polarizability 19.384916 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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