Mrv0541 05061311552D          

  7  7  0  0  0  0            999 V2000
    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
   -0.0997    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
  4  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM005445

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1OCC(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO/c1-4-3-7-5(2)6-4/h5H,3H2,1-2H3

> <INCHI_KEY>
XHHACWPFKDHDGD-UHFFFAOYSA-N

> <FORMULA>
C5H9NO

> <MOLECULAR_WEIGHT>
99.1311

> <EXACT_MASS>
99.068413915

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.86654666489719

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
0.3366047276666667

> <ALOGPS_LOGS>
-0.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.391938686329832

> <JCHEM_POLAR_SURFACE_AREA>
21.59

> <JCHEM_REFRACTIVITY>
27.284799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e+01 g/l

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

> <JCHEM_VEBER_RULE>
1

> <NAME>
2,4-DIMETHYL-3-OXAZOLINE

> <CAS>
77311-02-5

> <SYNONYMS>
2,5-Dihydro-2,4-dimethyloxazole; xi-2,5-Dihydro-2,4-dimethyloxazole

$$$$