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303137-77-1 molecular structure
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3-[(3-chloro-4-fluorophenyl)carbamoyl]propanoic acid

ChemBase ID: 307845
Molecular Formular: C10H9ClFNO3
Molecular Mass: 245.6347632
Monoisotopic Mass: 245.02549905
SMILES and InChIs

SMILES:
c1(cc(NC(=O)CCC(=O)O)ccc1F)Cl
Canonical SMILES:
O=C(Nc1ccc(c(c1)Cl)F)CCC(=O)O
InChI:
InChI=1S/C10H9ClFNO3/c11-7-5-6(1-2-8(7)12)13-9(14)3-4-10(15)16/h1-2,5H,3-4H2,(H,13,14)(H,15,16)
InChIKey:
AUVBTHXWDPUJMI-UHFFFAOYSA-N

Cite this record

CBID:307845 http://www.chembase.cn/molecule-307845.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(3-chloro-4-fluorophenyl)carbamoyl]propanoic acid
IUPAC Traditional name
3-[(3-chloro-4-fluorophenyl)carbamoyl]propanoic acid
Synonyms
4-[(3-chloro-4-fluorophenyl)amino]-4-oxobutanoic acid
CAS Number
303137-77-1
MDL Number
MFCD01344430

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) -0.1545148  LogD (pH = 7.4) -1.5750915 
Log P 1.7825656  Molar Refractivity 56.8355 cm3
Polarizability 21.18967 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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