Mrv1652306031607152D          

 16 16  0  0  0  0            999 V2000
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16 11  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043775

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)N(C(=O)C(O)=O)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16)

> <INCHI_KEY>
FFKNXXCOXIZLJD-UHFFFAOYSA-N

> <FORMULA>
C11H12FNO3

> <MOLECULAR_WEIGHT>
225.219

> <EXACT_MASS>
225.080121413

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.943259992349603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(4-fluorophenyl)(propan-2-yl)carbamoyl]formic acid

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
1.9507013126666668

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7183919584226426

> <JCHEM_PKA_STRONGEST_BASIC>
-5.676374055087003

> <JCHEM_POLAR_SURFACE_AREA>
57.61000000000001

> <JCHEM_REFRACTIVITY>
55.215600000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4-fluorophenyl)(isopropyl)carbamoyl]formic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Flufenacet-OXA

> <CAS>
201668-31-7

$$$$