Mrv0541 05061310022D          

  8  8  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
   -0.3297   -0.8227    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
    1.2352    0.6294    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
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031264

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC1=COC(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NO/c1-3-6-4-8-5(2)7-6/h4H,3H2,1-2H3

> <INCHI_KEY>
FLRAVPRRUDBVKJ-UHFFFAOYSA-N

> <FORMULA>
C6H9NO

> <MOLECULAR_WEIGHT>
111.1418

> <EXACT_MASS>
111.068413915

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.46238443172398

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
0.8701079473333333

> <ALOGPS_LOGS>
-0.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.2208344628148624

> <JCHEM_POLAR_SURFACE_AREA>
26.03

> <JCHEM_REFRACTIVITY>
30.426499999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e+01 g/l

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

> <JCHEM_VEBER_RULE>
1

> <NAME>
4-Ethyl-2-methyloxazole

> <CAS>
53833-20-8

$$$$