Mrv0541 02241205142D          

  6  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.0661   -0.1429    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2411   -0.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286   -0.8574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286    0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036    0.5716    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
> <DATABASE_ID>
T3D3580

> <DATABASE_NAME>
t3db

> <SMILES>
[Na+].[O-]C(=O)CF

> <INCHI_IDENTIFIER>
InChI=1S/C2H3FO2.Na/c3-1-2(4)5;/h1H2,(H,4,5);/q;+1/p-1

> <INCHI_KEY>
JGFYQVQAXANWJU-UHFFFAOYSA-M

> <FORMULA>
C2H2FNaO2

> <MOLECULAR_WEIGHT>
100.0243

> <EXACT_MASS>
99.993652188

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
5.038548853108615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 2-fluoroacetate

> <ALOGPS_LOGP>
-0.00

> <JCHEM_LOGP>
-0.14950198633333325

> <ALOGPS_LOGS>
0.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.128982033101654

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
23.4909

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium fluoroacetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3580

> <NAME>
Sodium fluoroacetate

> <CAS>
62-74-8

> <SYNONYMS>
Fluoroacetic acid sodium salt; Natriumfluoracetat; Sodium fluoroacetic acid; Sodium monofluoroacetate

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

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