544
  Mrv1909 01192320412D          

  7  6  0  0  0  0            999 V2000
    4.5080   -0.5692    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.0808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00855

> <DATABASE_NAME>
drugbank

> <SMILES>
NCC(F)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6FNO2/c4-2(1-5)3(6)7/h2H,1,5H2,(H,6,7)

> <INCHI_KEY>
OJQNRNQELNLWHH-UHFFFAOYSA-N

> <FORMULA>
C3H6FNO2

> <MOLECULAR_WEIGHT>
107.0836

> <EXACT_MASS>
107.038256646

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.009767322995262395

> <JCHEM_AVERAGE_POLARIZABILITY>
8.62299168037935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-amino-2-fluoropropanoic acid

> <ALOGPS_LOGP>
-2.98

> <JCHEM_LOGP>
-2.9976936172692596

> <ALOGPS_LOGS>
0.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.969050167218006

> <JCHEM_PKA_STRONGEST_BASIC>
9.003424739072994

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
20.3489

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[6-(4-aminobenzenesulfonamido)pyridin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00855

> <NAME>
alpha-Fluoro-beta-alanine

$$$$