Mrv0541 02231220432D          

 13 14  0  0  1  0            999 V2000
   12.1660   -6.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3306   -5.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2851   -6.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8453   -5.0379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7389   -5.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4327   -6.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8393   -4.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1660   -5.5672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7298   -6.4343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5618   -6.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5455   -4.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3628   -4.8184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1349   -4.1282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  9  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  9  1  0  0  0  0
  1  3  1  0  0  0  0
  9 10  1  1  0  0  0
  2  4  1  0  0  0  0
  8 11  1  1  0  0  0
  2  5  1  0  0  0  0
 11 12  1  0  0  0  0
  3  6  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006548

> <DATABASE_NAME>
bmdb

> <SMILES>
CN1C2CCC1[C@H]([C@@H](O)C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5?,6?,7-,8+/m0/s1

> <INCHI_KEY>
PHMBVCPLDPDESM-RLXKETGRSA-N

> <FORMULA>
C9H15NO3

> <MOLECULAR_WEIGHT>
185.2203

> <EXACT_MASS>
185.105193351

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.827638677259596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
-3.0901585696393723

> <ALOGPS_LOGS>
0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.871788470590886

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4801822466094126

> <JCHEM_PKA_STRONGEST_BASIC>
9.69054450259908

> <JCHEM_POLAR_SURFACE_AREA>
60.77

> <JCHEM_REFRACTIVITY>
46.5693

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ecgonine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006548

> <GENERIC_NAME>
Ecgonine

> <SYNONYMS>
(2R,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid; 3-b-Hydroxy-2-b-tropanecarboxylic acid; 3-beta-Hydroxy-2-beta-tropanecarboxylic acid; Ekgonin; L-ecgonine

$$$$