Mrv1652303102016512D          

 20 19  0  0  0  0            999 V2000
    8.6857  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4001  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1146  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8291  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5435  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2580  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9725  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6870  -14.5133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9725  -15.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9712  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1159  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1159  -13.6883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8304  -14.9258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4015  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2567  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8277  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1132  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3988  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6843  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  1  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 11  1  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096055

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(18)17-14-16(19)20/h2-14H2,1H3,(H,17,18)(H,19,20)

> <INCHI_KEY>
DYUGTPXLDJQBRB-UHFFFAOYSA-N

> <FORMULA>
C16H31NO3

> <MOLECULAR_WEIGHT>
285.4222

> <EXACT_MASS>
285.230393863

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
35.563923363144426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-tetradecanamidoacetic acid

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
4.2621622079999995

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.99380161601848

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.046618031780419

> <JCHEM_PKA_STRONGEST_BASIC>
-1.678196375539362

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
80.68509999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetradecanamidoacetic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096055

> <GENERIC_NAME>
Myristoylglycine

$$$$