Mrv0541 02241201182D          

 19 18  0  0  0  0            999 V2000
   12.5774   -4.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2919   -4.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0063   -4.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7208   -4.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4353   -4.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1498   -4.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8643   -4.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5787   -4.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2932   -4.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0077   -4.9928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2932   -3.7553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8629   -4.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1485   -4.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4340   -4.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8643   -3.7553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7195   -4.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0050   -4.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2906   -4.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5761   -4.9929    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  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0091121

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h2-14H2,1H3,(H,18,19)

> <INCHI_KEY>
ASICPMTWQSESKX-UHFFFAOYSA-N

> <FORMULA>
C16H30O3

> <MOLECULAR_WEIGHT>
270.4076

> <EXACT_MASS>
270.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.89834937271053

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-oxohexadecanoic acid

> <ALOGPS_LOGP>
5.59

> <JCHEM_LOGP>
5.589299416333334

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.053950588383103

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.442108390075651

> <JCHEM_PKA_STRONGEST_BASIC>
-7.537532992598466

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
77.7768

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-oxohexadecanoic acid

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0091121

> <GENERIC_NAME>
3-Oxohexadecanoic acid

$$$$