Mrv0541 05061310022D          

 10 10  0  0  0  0            999 V2000
    0.6725    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870    3.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159    3.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5506    3.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1381    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449    3.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9986    2.8977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3311    4.0537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031252

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCC1=NC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C8H13NO/c1-2-3-4-5-8-9-6-7-10-8/h6-7H,2-5H2,1H3

> <INCHI_KEY>
TWTMHOPOBRKCKX-UHFFFAOYSA-N

> <FORMULA>
C8H13NO

> <MOLECULAR_WEIGHT>
139.1949

> <EXACT_MASS>
139.099714043

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.478511722088726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-pentyl-1,3-oxazole

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.072443773333333

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.2824472176407344

> <JCHEM_POLAR_SURFACE_AREA>
26.03

> <JCHEM_REFRACTIVITY>
39.638

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-pentyl-1,3-oxazole

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-Pentyloxazole

> <CAS>
77311-05-8

$$$$