Mrv0541 05061310042D          

 13 13  0  0  0  0            999 V2000
   -0.2691   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1439   -3.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040   -2.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234   -3.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7714   -3.7581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9109   -2.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  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  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031311

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCC1=C(C)OC(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C11H19NO/c1-4-5-6-7-8-11-9(2)13-10(3)12-11/h4-8H2,1-3H3

> <INCHI_KEY>
HMYAUWMKFPILNN-UHFFFAOYSA-N

> <FORMULA>
C11H19NO

> <MOLECULAR_WEIGHT>
181.2747

> <EXACT_MASS>
181.146664235

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.856756576477636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hexyl-2,5-dimethyl-1,3-oxazole

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
2.847943930333333

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.8629952272539865

> <JCHEM_POLAR_SURFACE_AREA>
26.03

> <JCHEM_REFRACTIVITY>
53.980199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hexyl-2,5-dimethyl-1,3-oxazole

> <JCHEM_VEBER_RULE>
1

> <NAME>
4-Hexyl-2,5-dimethyloxazole

> <CAS>
20662-86-6

$$$$