Mrv1572004251603112D          

 11 11  0  0  0  0            999 V2000
    0.9444    0.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881    1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314    1.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756    1.0441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    2.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610    2.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361    2.3716    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  2  0  0  0  0
 10  3  1  0  0  0  0
 10  5  1  0  0  0  0
 11  4  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM006750

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C(CCOC=O)SC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO2S/c1-6-7(11-4-8-6)2-3-10-5-9/h4-5H,2-3H2,1H3

> <INCHI_KEY>
MONFGMLYTMEKTC-UHFFFAOYSA-N

> <FORMULA>
C7H9NO2S

> <MOLECULAR_WEIGHT>
171.21

> <EXACT_MASS>
171.035399708

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
17.044639307961372

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
0.8095863253333331

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.5175142959212518

> <JCHEM_POLAR_SURFACE_AREA>
39.19

> <JCHEM_REFRACTIVITY>
41.984300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.04e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

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

> <CAS>
90731-56-9

$$$$