Mrv0541 02241218082D          

 13  6  0  0  0  0            999 V2000
    2.0620   -0.5358    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2370   -1.3608    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0620   -1.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870   -1.9383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8870   -1.3608    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -1.8146   -1.2783    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -0.6596   -1.2783    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.0620    1.9383    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2370    1.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0620    1.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870    0.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971    0.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771    0.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  CHG  6   1  -1   2  -1   5   1   6   1   7   1   8  -1
M  END
> <DATABASE_ID>
CHEM030210

> <DATABASE_NAME>
chemdb

> <SMILES>
O.O.[Na+].[Na+].[Na+].OC([O-])=O.[O-]C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/2CH2O3.3Na.2H2O/c2*2-1(3)4;;;;;/h2*(H2,2,3,4);;;;2*1H2/q;;3*+1;;/p-3

> <INCHI_KEY>
YVDUOWXDYAOZMD-UHFFFAOYSA-K

> <FORMULA>
C2H5Na3O8

> <MOLECULAR_WEIGHT>
226.0256

> <EXACT_MASS>
225.967751161

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
3.515525686064488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trisodium dihydrate hydrogen carbonate carbonate

> <JCHEM_LOGP>
0.25005136566666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.638414228618219

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.052541895520343

> <JCHEM_POLAR_SURFACE_AREA>
63.19

> <JCHEM_REFRACTIVITY>
31.172400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
trisodium dihydrate bicarbonate carbonate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Trona

> <CAS>
15243-87-5

$$$$