Mrv1652304062013032D          

 12 12  0  0  0  0            999 V2000
   -1.7679   -1.4786    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4353   -1.9635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1804   -2.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554   -2.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1004   -1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1845   -0.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512   -0.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2322   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4457   -0.9531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8155   -2.3334    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7720   -3.3315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5585   -4.1283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  6  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  CHG  2   1   1  10  -1
M  END
> <DATABASE_ID>
BMDB0096122

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]OC1C[C@H](C([O-])=O)[N+](C)(C)C1

> <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-PRJDIBJQSA-N

> <FORMULA>
C7H13NO3

> <MOLECULAR_WEIGHT>
159.183

> <EXACT_MASS>
159.089543287

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
15.939516825230935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-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>
13.300851920687496

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0584560741278652

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096122

> <GENERIC_NAME>
4-Hydroxystachydrine

$$$$