3D structure for Guaiacol (DB11359)

460
  -OEChem-10051723023D

17 17  0     0  0  0  0  0  0999 V2000
    1.8947   -0.3487   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0511   -2.3337    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5722   -0.0221   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4043   -1.0183   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1977    1.3216    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7552   -0.6705   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1531    1.6693    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295    0.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286    0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9001    2.1480    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5209   -1.4416   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460    2.7152    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1813    0.9439    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478    1.3330    0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479    1.3336   -0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8306    0.2874   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9203   -2.3895    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11359

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(O)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3

> <INCHI_KEY>
LHGVFZTZFXWLCP-UHFFFAOYSA-N

> <FORMULA>
C7H8O2

> <MOLECULAR_WEIGHT>
124.139

> <EXACT_MASS>
124.052429498

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.686283084612246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methoxyphenol

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
1.5120092286666669

> <ALOGPS_LOGS>
-0.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.977540753803286

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8904950754181264

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
34.5021

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
guaiacol

> <JCHEM_VEBER_RULE>
1

$$$$

Similar Structures

Viewer powered by 3dmol.js

Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for Guaiacol (DB11359)

Structure for Guaiacol (DB11359)