Mrv1652306031606482D          

 20 22  0  0  0  0            999 V2000
    6.0250    0.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820    0.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2180    0.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2890    0.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7279   -1.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791   -1.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3419   -1.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2800   -0.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2271   -0.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8410   -0.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9210   -0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861   -0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0869   -0.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2535   -1.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201   -0.6842    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.1488   -1.6404    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6585   -2.1579    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8485   -2.1579    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6390   -0.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  8  1  1  0  0  0  0
  8  5  2  0  0  0  0
  9  2  1  0  0  0  0
  9  6  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11 10  1  0  0  0  0
 12  5  1  0  0  0  0
 12 10  2  0  0  0  0
 13  6  1  0  0  0  0
 13 11  2  0  0  0  0
 14  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  9  1  0  0  0  0
 17  7  1  0  0  0  0
 18 15  1  0  0  0  0
 19 15  1  0  0  0  0
 20 14  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043300

> <DATABASE_NAME>
chemdb

> <SMILES>
FC1(F)C2=C(C=CC(Br)=C2)C2=C1C=C(C=C2)C(=O)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C15H8BrClF2O/c16-9-2-4-11-10-3-1-8(14(20)7-17)5-12(10)15(18,19)13(11)6-9/h1-6H,7H2

> <INCHI_KEY>
KHQZXVZXRCFXSC-UHFFFAOYSA-N

> <FORMULA>
C15H8BrClF2O

> <MOLECULAR_WEIGHT>
357.58

> <EXACT_MASS>
355.941512

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
29.926320256932044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(7-bromo-9,9-difluoro-9H-fluoren-2-yl)-2-chloroethan-1-one

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
4.858837392333333

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.25888634747973

> <JCHEM_PKA_STRONGEST_BASIC>
-7.721131945675328

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
77.71920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(7-bromo-9,9-difluorofluoren-2-yl)-2-chloroethanone

> <JCHEM_VEBER_RULE>
1

> <NAME>
1-(7-bromo-9,9-difluoro-9H-fluoren-2-yl)-2-chloroethanone

> <CAS>
1378387-81-5

$$$$