Mrv1652305271900052D          

 14 13  0  0  0  0            999 V2000
   27.1145  -17.7822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8291  -19.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9724  -16.9573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2580  -18.1948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.8303  -17.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1159  -18.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5448  -18.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4013  -17.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2594  -17.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5435  -17.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6870  -18.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9738  -18.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8291  -18.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9724  -17.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  2  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022273

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCC(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)

> <INCHI_KEY>
SAVLIIGUQOSOEP-UHFFFAOYSA-N

> <FORMULA>
C10H19NO3

> <MOLECULAR_WEIGHT>
201.2628

> <EXACT_MASS>
201.136493479

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
22.924265159712697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-octanamidoacetic acid

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.5947502179999993

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.121574001873764

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.046618031912552

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6781963754346627

> <JCHEM_POLAR_SURFACE_AREA>
66.39999999999999

> <JCHEM_REFRACTIVITY>
53.0791

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-octanoylglycine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022273

> <GENERIC_NAME>
Capryloylglycine

$$$$