Mrv0541 05061306302D          

 14 14  0  0  0  0            999 V2000
    5.6669    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4549    1.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4869   -0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264    0.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938   -0.8205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744   -0.2775    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  1  0  0  0  0
 11  6  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13  5  1  0  0  0  0
 13 10  1  0  0  0  0
 14  6  1  0  0  0  0
 14  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM006752

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C(=O)OCCC1=C(C)SC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO2S/c1-7(2)10(12)13-5-4-9-8(3)14-6-11-9/h6-7H,4-5H2,1-3H3

> <INCHI_KEY>
KMEDDQQKAPHCLF-UHFFFAOYSA-N

> <FORMULA>
C10H15NO2S

> <MOLECULAR_WEIGHT>
213.297

> <EXACT_MASS>
213.082349419

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.26080748960956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(5-methyl-1,3-thiazol-4-yl)ethyl 2-methylpropanoate

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
2.5136818006666672

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.0959100852542547

> <JCHEM_POLAR_SURFACE_AREA>
39.19

> <JCHEM_REFRACTIVITY>
55.6687

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(5-methyl-1,3-thiazol-4-yl)ethyl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-(4-METHYL-5-THIAZOLYL)ETHYL ISOBUTYRATE

> <CAS>
94021-42-8

$$$$