Mrv0541 02241220172D          

 24  8  0  0  0  0            999 V2000
   -1.8154   -2.2555    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
   -1.8154   -0.1097    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9900   -0.1097    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203   -0.1097    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9900   -0.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9900    0.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551   -0.2198    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9804   -0.2198    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7507   -0.2198    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9804   -1.0451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9804    0.6055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5499   -2.2555    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -2.7507    1.4852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454    1.4852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5403    1.4852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9900    1.4852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3304    1.4852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2749    1.4852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6957    2.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454    2.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5953    2.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351    2.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203    2.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3849    2.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
M  CHG  6   1   3   2  -1   4  -1   7  -1   9  -1  12   1
M  END
> <DATABASE_ID>
CHEM030220

> <DATABASE_NAME>
chemdb

> <SMILES>
O.O.O.O.O.O.O.O.O.O.O.O.[Na+].[Al+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/Al.Na.2H2O4S.12H2O/c;;2*1-5(2,3)4;;;;;;;;;;;;/h;;2*(H2,1,2,3,4);12*1H2/q+3;+1;;;;;;;;;;;;;;/p-4

> <INCHI_KEY>
ZEMWIYASLJTEHQ-UHFFFAOYSA-J

> <FORMULA>
AlH24NaO20S2

> <MOLECULAR_WEIGHT>
458.28

> <EXACT_MASS>
458.001542704

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
5.805291890677037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
aluminium(3+) ion sodium dodecahydrate disulfate

> <JCHEM_LOGP>
-0.8415520233333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8964254257138706

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.034349054191991

> <JCHEM_POLAR_SURFACE_AREA>
80.25999999999999

> <JCHEM_REFRACTIVITY>
11.5274

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
aluminium(3+) ion sodium dodecahydrate disulfate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Sodium alum

> <CAS>
7784-28-3

$$$$