Mrv1652303102016512D          

 17 16  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
  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
M  END
> <DATABASE_ID>
BMDB0096060

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H25NO3/c1-2-3-4-5-6-7-8-9-10-12(15)14-11-13(16)17/h2-11H2,1H3,(H,14,15)(H,16,17)

> <INCHI_KEY>
HEUQYIQQCNOXOG-UHFFFAOYSA-N

> <FORMULA>
C13H25NO3

> <MOLECULAR_WEIGHT>
243.3425

> <EXACT_MASS>
243.183443671

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
29.182817298355193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-undecanamidoacetic acid

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
2.9284562129999996

> <ALOGPS_LOGS>
-3.61

> <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>
66.8821

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
undecanamidoacetic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096060

> <GENERIC_NAME>
N-Undecanoylglycine

$$$$