Livestock Metabolome Database: Showing structure for LMDB00984 (5-tert-Butyl-2-thiophenecarboxylic acid)

Mrv1652308061607372D

12 12  0  0  0  0            999 V2000
    0.5678    2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    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
    0.1553   -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
   -0.3297   -0.8227    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
    0.0059   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    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
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  2  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
> <DATABASE_ID>
LMDB00984

> <DATABASE_NAME>
LMDB

> <SMILES>
CC(C)(C)C1=CC=C(S1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O2S/c1-9(2,3)7-5-4-6(12-7)8(10)11/h4-5H,1-3H3,(H,10,11)

> <INCHI_KEY>
BJDXNKJQTLSJPM-UHFFFAOYSA-N

> <FORMULA>
C9H12O2S

> <MOLECULAR_WEIGHT>
184.25

> <EXACT_MASS>
184.0558008

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
19.589216960585723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-tert-butylthiophene-2-carboxylic acid

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.221205787666667

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.21540679410334

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
48.65410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-tert-butylthiophene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
1

$$$$

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MOL SDF PDB SMILES InChI

Showing structure for LMDB00984 (5-tert-Butyl-2-thiophenecarboxylic acid)

Structure for LMDB00984 (5-tert-Butyl-2-thiophenecarboxylic acid)