3D structure for (2,6-Dimethylphenoxy)acetic acid (DB07634)

101369
  -OEChem-10051721063D

25 25  0     0  0  0  0  0  0999 V2000
    0.7483    0.0107    0.5265 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288   -0.0269   -1.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4137    0.0214    1.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5852    0.0028    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2724    1.2072    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2617   -1.2087    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362    1.2002   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6255   -1.2158   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3127   -0.0113   -0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5662    2.5144    0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441   -2.5089    0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471    0.0112   -0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0661    0.0037   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1847    2.1304   -0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657   -2.1516   -0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3743   -0.0168   -0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1433    2.4893    1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299    2.7633   -0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706    3.3262    0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0073   -2.7593   -0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1668   -2.4719    1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412   -3.3252    0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4889   -0.8848   -1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4967    0.9123   -1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8640   -0.0329   -0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 25  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07634

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MLBCURLNKYKBEQ-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC1=CC=CC(C)=C1OCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O3/c1-7-4-3-5-8(2)10(7)13-6-9(11)12/h3-5H,6H2,1-2H3,(H,11,12)

> <INCHI_KEY>
MLBCURLNKYKBEQ-UHFFFAOYSA-N

> <FORMULA>
C10H12O3

> <MOLECULAR_WEIGHT>
180.2005

> <EXACT_MASS>
180.07864425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.998898032053775

> <JCHEM_AVERAGE_POLARIZABILITY>
18.840383159391052

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,6-dimethylphenoxy)acetic acid

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.320400637333333

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.04264781395432

> <JCHEM_PKA_STRONGEST_BASIC>
-4.88334097669632

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
48.688199999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for (2,6-Dimethylphenoxy)acetic acid (DB07634)

Structure for (2,6-Dimethylphenoxy)acetic acid (DB07634)