Mrv1572004221606522D          

 27 28  0  0  0  0            999 V2000
    0.8892    4.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669    3.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1441    3.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0401    3.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9094   -2.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5476   -2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -2.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2450   -1.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339   -1.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7940   -2.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6040   -2.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7601   -1.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9664   -0.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1265   -2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0046    1.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2595    2.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753    2.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9396   -1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2128   -1.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1796    1.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0302   -0.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547   -0.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5921    2.6233    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8507   -0.1536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1221   -0.2499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3053    0.6863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9910    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 16 15  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19 13  2  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 20 17  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23  3  1  0  0  0  0
 23  4  1  0  0  0  0
 23 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 21  2  0  0  0  0
 25 22  1  0  0  0  0
 26 20  1  0  0  0  0
 26 21  1  0  0  0  0
M  CHG  2  23   1  27  -1
M  END
> <DATABASE_ID>
CHEM020611

> <DATABASE_NAME>
chemdb

> <SMILES>
[Br-].CC[N+]1(CC)CCC(C1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H28NO3.BrH/c1-3-23(4-2)16-15-20(17-23)26-21(24)22(25,18-11-7-5-8-12-18)19-13-9-6-10-14-19;/h5-14,20,25H,3-4,15-17H2,1-2H3;1H/q+1;/p-1

> <INCHI_KEY>
GGMMWVHTLAENAS-UHFFFAOYSA-M

> <FORMULA>
C22H28BrNO3

> <MOLECULAR_WEIGHT>
434.374

> <EXACT_MASS>
433.125257

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
39.64404893842624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1-diethyl-3-[(2-hydroxy-2,2-diphenylacetyl)oxy]pyrrolidin-1-ium bromide

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
-0.7784331751384119

> <ALOGPS_LOGS>
-6.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.047515679906306

> <JCHEM_PKA_STRONGEST_BASIC>
-4.52761664160898

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
114.24770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.29e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzilone bromide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Benzilonium bromide

> <CAS>
1050-48-2

$$$$