Mrv1652306031608512D          

 20 21  0  0  0  0            999 V2000
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    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
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  1  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13 10  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16 12  1  0  0  0  0
 17  9  1  0  0  0  0
 18 13  1  0  0  0  0
 19  5  2  0  0  0  0
 19 13  1  0  0  0  0
 20  6  1  0  0  0  0
 20 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045138

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(OC1=C(N)N=CC(Br)=C1)C1=C(Cl)C=CC(F)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C13H10BrCl2FN2O/c1-6(11-8(15)2-3-9(17)12(11)16)20-10-4-7(14)5-19-13(10)18/h2-6H,1H3,(H2,18,19)

> <INCHI_KEY>
URFUZAZEKBBCEY-UHFFFAOYSA-N

> <FORMULA>
C13H10BrCl2FN2O

> <MOLECULAR_WEIGHT>
380.04

> <EXACT_MASS>
377.93376

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
31.03271688353495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-bromo-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine

> <ALOGPS_LOGP>
4.94

> <JCHEM_LOGP>
4.624025755666667

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.686382267776021

> <JCHEM_POLAR_SURFACE_AREA>
48.14

> <JCHEM_REFRACTIVITY>
81.85839999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-bromo-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine

> <JCHEM_VEBER_RULE>
0

> <NAME>
(R)-5-bromo-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)pyridin-2-amine

> <CAS>
877399-00-3

$$$$