Mrv0541 05061310032D          

 12 12  0  0  0  0            999 V2000
   -0.6865    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5957    4.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8111    3.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791    1.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    3.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916    2.5722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721    2.0293    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  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB017017

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCC1=C(CC)N=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C10H17NO/c1-3-5-6-7-10-9(4-2)11-8-12-10/h8H,3-7H2,1-2H3

> <INCHI_KEY>
YDGSSDOFWZDPLT-UHFFFAOYSA-N

> <FORMULA>
C10H17NO

> <MOLECULAR_WEIGHT>
167.2481

> <EXACT_MASS>
167.131014171

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.23056288274825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-ethyl-5-pentyl-1,3-oxazole

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
2.8028329296666668

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.0689770888138808

> <JCHEM_POLAR_SURFACE_AREA>
26.03

> <JCHEM_REFRACTIVITY>
49.46249999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-ethyl-5-pentyl-1,3-oxazole

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB017017

> <GENERIC_NAME>
4-Ethyl-5-pentyloxazole

$$$$