Mrv0541 02231216292D          

  9  8  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02828

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCC(=O)CF

> <INCHI_IDENTIFIER>
InChI=1S/C5H7FO3/c6-3-4(7)1-2-5(8)9/h1-3H2,(H,8,9)

> <INCHI_KEY>
MBVLGMJBSFUHKW-UHFFFAOYSA-N

> <FORMULA>
C5H7FO3

> <MOLECULAR_WEIGHT>
134.1057

> <EXACT_MASS>
134.037922295

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9987921645686582

> <JCHEM_AVERAGE_POLARIZABILITY>
11.383356705620443

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-fluoro-4-oxopentanoic acid

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
0.004986283333333327

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.576677313554004

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.082532734027977

> <JCHEM_PKA_STRONGEST_BASIC>
-7.9977040482367405

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
27.098199999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.69e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02828

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01997

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Fluorolevulinic Acid

$$$$