Mrv1572004191603112D          

 18 17  0  0  0  0            999 V2000
    0.7145    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2022   -0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3772    0.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3772   -1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5522   -0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1397    0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3772   -0.2041    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3147    0.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 16 15  1  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
M  CHG  2   8  -1  17   1
M  END
> <DATABASE_ID>
CHEM011190

> <DATABASE_NAME>
chemdb

> <SMILES>
C[N+](C)(C)CCO.OC(=O)C1=CC([O-])=NC(O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H4N2O4.C5H14NO/c8-3-1-2(4(9)10)6-5(11)7-3;1-6(2,3)4-5-7/h1H,(H,9,10)(H2,6,7,8,11);7H,4-5H2,1-3H3/q;+1/p-1

> <INCHI_KEY>
IMAGLCGCHKGGLR-UHFFFAOYSA-M

> <FORMULA>
C10H17N3O5

> <MOLECULAR_WEIGHT>
259.262

> <EXACT_MASS>
259.116820659

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
12.283321045966803

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-hydroxyethyl)trimethylazanium 6-carboxy-2-hydroxypyrimidin-4-olate

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
0.7592815983333334

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.148111394036338

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.33664430133288903

> <JCHEM_PKA_STRONGEST_BASIC>
3.6984137261872956

> <JCHEM_POLAR_SURFACE_AREA>
106.37

> <JCHEM_REFRACTIVITY>
44.378099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
choline 6-carboxy-2-hydroxypyrimidin-4-olate

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-Propenoic acid, 2-methyl-, polymer with butyl 2-propenoate

> <CAS>
25035-82-9

$$$$