Mrv0541 02241215522D          

  6  4  0  0  0  0            999 V2000
   -0.9483   -1.2788    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.1233   -0.3712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1233    0.4538    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483    0.4538    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1233    1.2788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    0.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  CHG  2   1   1   4  -1
M  END
> <DATABASE_ID>
FDB015393

> <DATABASE_NAME>
foodb

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

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

> <INCHI_KEY>
WBHQBSYUUJJSRZ-UHFFFAOYSA-M

> <FORMULA>
HNaO4S

> <MOLECULAR_WEIGHT>
120.06

> <EXACT_MASS>
119.949323885

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
6.157366892166543

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 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>
77.42999999999999

> <JCHEM_REFRACTIVITY>
12.6491

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
sodium hydrogen sulfate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015393

> <GENERIC_NAME>
Sodium hydrogen sulfate

$$$$