Mrv0541 05061310332D          

 11 11  0  0  0  0            999 V2000
    1.1270    2.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    3.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.9959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    3.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4084   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4084    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB018019

> <DATABASE_NAME>
foodb

> <SMILES>
OCCCN1CCC1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO3/c9-5-1-3-8-4-2-6(8)7(10)11/h6,9H,1-5H2,(H,10,11)

> <INCHI_KEY>
ROVDTLLPFWAZJC-UHFFFAOYSA-N

> <FORMULA>
C7H13NO3

> <MOLECULAR_WEIGHT>
159.183

> <EXACT_MASS>
159.089543287

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
16.675538746387172

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3-hydroxypropyl)azetidine-2-carboxylic acid

> <ALOGPS_LOGP>
-1.90

> <JCHEM_LOGP>
-3.590611165025187

> <ALOGPS_LOGS>
0.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.93338380458831

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5738666628397886

> <JCHEM_PKA_STRONGEST_BASIC>
9.352022489230333

> <JCHEM_POLAR_SURFACE_AREA>
60.769999999999996

> <JCHEM_REFRACTIVITY>
39.8721

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.57e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-hydroxypropyl)azetidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB018019

> <GENERIC_NAME>
Medicanine

$$$$