Mrv0541 05061310042D          

 14 14  0  0  0  0            999 V2000
   -0.2691    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4795    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2465    2.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1439    4.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9109    3.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234    3.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040    3.4270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7714    4.5831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  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  3  1  0  0  0  0
 11  5  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031320

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCC1=NC(C)=C(CC)O1

> <INCHI_IDENTIFIER>
InChI=1S/C12H21NO/c1-4-6-7-8-9-12-13-10(3)11(5-2)14-12/h4-9H2,1-3H3

> <INCHI_KEY>
GMYPXSDTCUYNAF-UHFFFAOYSA-N

> <FORMULA>
C12H21NO

> <MOLECULAR_WEIGHT>
195.3012

> <EXACT_MASS>
195.162314299

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.065613199969114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
3.370466325333333

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.7336237365424638

> <JCHEM_POLAR_SURFACE_AREA>
26.03

> <JCHEM_REFRACTIVITY>
58.5042

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.18e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

> <NAME>
5-Ethyl-2-hexyl-4-methyloxazole

> <CAS>
84028-19-3

$$$$