3D structure for [5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-YL]ACETONITRILE (DB06927)

656953
  -OEChem-10051720533D

31 33  0     0  0  0  0  0  0999 V2000
    0.0818   -0.3563   -0.2987 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9783    2.0230    0.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2063   -0.4814   -0.0277 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5829   -3.6782    1.1977 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3598    0.1122   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3620    1.4539    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5114   -0.6289   -0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7352    0.6796    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023    1.8110    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967    2.1152    0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1394    0.3814    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7280    0.0485   -0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7725    1.3959    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4862   -2.0659   -0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0728    1.3728    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837   -0.9026   -0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4372    1.0833    0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9482   -1.1922   -0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8750   -0.1992   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5404   -2.9724    0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3866    2.7807    0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6328    3.1625    0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6614   -0.4787   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3213   -2.2836   -1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771   -2.2737   -1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7644    2.3817    0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8933   -1.7034   -0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1546    1.8607    0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2767   -2.1951   -0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8293    2.9482    0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3283   -1.4134   -0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2 13  1  0  0  0  0
  2 30  1  0  0  0  0
  3 19  1  0  0  0  0
  3 31  1  0  0  0  0
  4 20  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 14 20  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06927

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC=C(C=C1)C1=CC2=C(O1)C(CC#N)=CC(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H11NO3/c17-6-5-11-7-14(19)8-12-9-15(20-16(11)12)10-1-3-13(18)4-2-10/h1-4,7-9,18-19H,5H2

> <INCHI_KEY>
ZKJVCUXZMYKTLT-UHFFFAOYSA-N

> <FORMULA>
C16H11NO3

> <MOLECULAR_WEIGHT>
265.2634

> <EXACT_MASS>
265.073893223

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.021309440121242466

> <JCHEM_AVERAGE_POLARIZABILITY>
28.033371598796123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]acetonitrile

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
2.788162215

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.519399809163975

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.750789213051487

> <JCHEM_PKA_STRONGEST_BASIC>
-2.912595148041695

> <JCHEM_POLAR_SURFACE_AREA>
77.39

> <JCHEM_REFRACTIVITY>
74.16150000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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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 [5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-YL]ACETONITRILE (DB06927)

Structure for [5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-YL]ACETONITRILE (DB06927)