1390
  Mrv0541 02231215282D          

  5  3  0  0  0  0            999 V2000
    2.5864    0.8250    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.4429    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1575    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
M  CHG  2   1   1   3  -1
M  END
> <DATABASE_ID>
FDB015419

> <DATABASE_NAME>
foodb

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

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

> <INCHI_KEY>
UIIMBOGNXHQVGW-UHFFFAOYSA-M

> <FORMULA>
CHNaO3

> <MOLECULAR_WEIGHT>
84.0066

> <EXACT_MASS>
83.982338573

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
3.8614967558834117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium hydrogen carbonate

> <ALOGPS_LOGP>
-0.06

> <JCHEM_LOGP>
0.25005136566666664

> <ALOGPS_LOGS>
0.96

> <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>
60.36

> <JCHEM_REFRACTIVITY>
20.335300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.64e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium bicarbonate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015419

> <GENERIC_NAME>
Sodium hydrogen carbonate

$$$$