Mrv1572004221606372D          

  9  8  0  0  0  0            999 V2000
   -0.6252    1.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0893    1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0893   -1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8038   -0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252   -0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8038   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0893    0.3609    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1609    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
M  CHG  2   8   1   9  -1
M  END
> <DATABASE_ID>
CHEM020328

> <DATABASE_NAME>
chemdb

> <SMILES>
[Br-].CC[N+]1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N.BrH/c1-2-8-6-4-3-5-7-8;/h3-7H,2H2,1H3;1H/q+1;/p-1

> <INCHI_KEY>
ABFDKXBSQCTIKH-UHFFFAOYSA-M

> <FORMULA>
C7H10BrN

> <MOLECULAR_WEIGHT>
188.068

> <EXACT_MASS>
186.999662

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.639750861247379

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-ethylpyridin-1-ium bromide

> <ALOGPS_LOGP>
-3.07

> <JCHEM_LOGP>
-2.8309870161384127

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
3.88

> <JCHEM_REFRACTIVITY>
34.8051

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-ethylpyridin-1-ium bromide

> <JCHEM_VEBER_RULE>
1

> <NAME>
1-Ethylpyridinium bromide

> <CAS>
1906-79-2

$$$$