Mrv1572004221603002D          

 14 13  0  0  0  0            999 V2000
    2.0572    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
M  CHG  2  11  -1  14   1
M  END
> <DATABASE_ID>
CHEM016239

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].CCC1(CC)C(O)=NC(=O)N=C1[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2O3.Na/c1-3-8(4-2)5(11)9-7(13)10-6(8)12;/h3-4H2,1-2H3,(H2,9,10,11,12,13);/q;+1/p-1

> <INCHI_KEY>
RGHFKWPGWBFQLN-UHFFFAOYSA-M

> <FORMULA>
C8H11N2NaO3

> <MOLECULAR_WEIGHT>
206.177

> <EXACT_MASS>
206.0667365

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.156589726654044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 5,5-diethyl-6-hydroxy-2-oxo-2,5-dihydropyrimidin-4-olate

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
1.4520964289999996

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.172063546609142

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4238173795022817

> <JCHEM_PKA_STRONGEST_BASIC>
-4.216929450214434

> <JCHEM_POLAR_SURFACE_AREA>
85.08000000000001

> <JCHEM_REFRACTIVITY>
55.446

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 5,5-diethyl-6-hydroxy-2-oxopyrimidin-4-olate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Sodium barbital

> <CAS>
144-02-5

$$$$