Mrv0541 05061310032D          

 11 11  0  0  0  0            999 V2000
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031297

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC1=C(C)N=C(O1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H15NO/c1-5-8-7(4)10-9(11-8)6(2)3/h6H,5H2,1-4H3

> <INCHI_KEY>
IEYWMNYHQSDLRX-UHFFFAOYSA-N

> <FORMULA>
C9H15NO

> <MOLECULAR_WEIGHT>
153.2215

> <EXACT_MASS>
153.115364107

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.508203763981328

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-ethyl-4-methyl-2-(propan-2-yl)-1,3-oxazole

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
2.1351779436666662

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.6448855551316248

> <JCHEM_POLAR_SURFACE_AREA>
26.03

> <JCHEM_REFRACTIVITY>
44.674699999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.66e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

> <NAME>
5-Ethyl-4-methyl-2-(1-methylethyl)oxazole

> <CAS>
102586-54-9

$$$$