Mrv0541 02241215582D          

  6  4  0  0  0  0            999 V2000
    1.5043    1.5043    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1790   -1.5043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0403   -0.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5043   -0.3656    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7723   -0.7723    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3664   -0.1224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  2  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  CHG  2   1   1   4  -1
M  END
> <DATABASE_ID>
FDB013311

> <DATABASE_NAME>
foodb

> <SMILES>
[K+].OS([O-])(=O)=O

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

> <INCHI_KEY>
CHKVPAROMQMJNQ-UHFFFAOYSA-M

> <FORMULA>
HKO4S

> <MOLECULAR_WEIGHT>
136.169

> <EXACT_MASS>
135.923261071

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
6.156792769172253

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
potassium hydrogen sulfate

> <JCHEM_LOGP>
-0.8415520233333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8964254257138693

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.034349054191991

> <JCHEM_POLAR_SURFACE_AREA>
77.43

> <JCHEM_REFRACTIVITY>
12.6491

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
potassium hydrogen sulfate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB013311

> <GENERIC_NAME>
Potassium hydrogen sulfate (KHSO4)

$$$$