Mrv0541 02241210172D          

 11 11  0  0  0  0            999 V2000
    1.3966   -0.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1423   -0.8008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3169   -0.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609   -0.0168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7239    0.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958    1.0449    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6269   -1.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3367   -0.3154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2797    1.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282    0.4679    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1753    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  CHG  2   6  -1  10   1
M  END
> <DATABASE_ID>
CHEM023132

> <DATABASE_NAME>
chemdb

> <SMILES>
C[N+]1(C)C[C@H](O)C[C@@H]1C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6-/m1/s1

> <INCHI_KEY>
MUNWAHDYFVYIKH-PHDIDXHHSA-N

> <FORMULA>
C7H13NO3

> <MOLECULAR_WEIGHT>
159.183

> <EXACT_MASS>
159.089543287

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.817778561351648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate

> <ALOGPS_LOGP>
-1.54

> <JCHEM_LOGP>
-5.024127701138411

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.300851920687492

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.058456074127862

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5570117202950957

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
61.4276

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Turicine

> <CAS>
515-24-2

$$$$