Mrv1652306031606472D          

 19 20  0  0  0  0            999 V2000
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   10.7250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    9.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  2  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13 12  2  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 11  1  4  0  0  0
 17 14  2  0  0  0  0
 18 14  1  0  0  0  0
 19  9  1  0  0  0  0
 19 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043288

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(OCC1=CC=CC=C1)=NC1=CC(F)=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H11BrFNO2/c15-12-7-6-11(8-13(12)16)17-14(18)19-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,17,18)

> <INCHI_KEY>
UPTMRBYILBFUPA-UHFFFAOYSA-N

> <FORMULA>
C14H11BrFNO2

> <MOLECULAR_WEIGHT>
324.149

> <EXACT_MASS>
322.99572

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
28.49569169805418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-bromo-3-fluorophenyl)(benzyloxy)carboximidic acid

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
5.160565002

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8772287605494693

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0196465017895364

> <JCHEM_POLAR_SURFACE_AREA>
41.82000000000001

> <JCHEM_REFRACTIVITY>
76.02040000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-bromo-3-fluorophenyl)benzyloxycarboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-(4-bromo-3-fluorophenyl)carbamic acid phenylmethyl ester

> <CAS>
510729-01-8

$$$$