Mrv0541 02241205142D          

  5  4  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3504

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)CF

> <INCHI_IDENTIFIER>
InChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)

> <INCHI_KEY>
QEWYKACRFQMRMB-UHFFFAOYSA-N

> <FORMULA>
C2H3FO2

> <MOLECULAR_WEIGHT>
78.0424

> <EXACT_MASS>
78.011707545

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
5.419345436021769

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-fluoroacetic acid

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
-0.14950198633333325

> <ALOGPS_LOGS>
0.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.128982033101654

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
12.6538

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.78e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluoroacetic acid

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3504

> <NAME>
Fluoroacetic acid

> <CAS>
144-49-0

> <SYNONYMS>
2-Fluoroacetic acid; Acide-monofluoracetique; Acido monofluoroacetio; Cymonic acid; FAA; Fluoroacetate; Fluoroethanoic acid; Gifblaar poison; HFA; MFA; Monofluorazijnzuur; Monofluoressigsaure; Monofluoroacetate; Monofluoroacetic acid; UN 2642

> <TYPES>
Organic Compound; Pesticide; Organofluoride; Synthetic Compound

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