Mrv1652306031608402D          

  7  7  0  0  0  0            999 V2000
    1.2352    0.6294    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
    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
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044901

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1=CN=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C4H5NOS/c6-2-4-1-5-3-7-4/h1,3,6H,2H2

> <INCHI_KEY>
WKBQQWDVVHGWDB-UHFFFAOYSA-N

> <FORMULA>
C4H5NOS

> <MOLECULAR_WEIGHT>
115.15

> <EXACT_MASS>
115.009184959

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
10.892027720510507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1,3-thiazol-5-yl)methanol

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
-0.0028717510000001445

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.884858310846344

> <JCHEM_PKA_STRONGEST_BASIC>
2.412474333804018

> <JCHEM_POLAR_SURFACE_AREA>
33.120000000000005

> <JCHEM_REFRACTIVITY>
27.8664

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-thiazol-5-ylmethanol

> <JCHEM_VEBER_RULE>
1

> <NAME>
5-thiazolylmethanol

> <CAS>
38585-74-9

$$$$