3D structure for Naphthalene-2,6-disulfonic acid (DB04640)

11390
  -OEChem-10051720393D

26 27  0     0  0  0  0  0  0999 V2000
    4.2437    0.1355    0.0481 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2438   -0.1354    0.0480 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664    0.2108   -1.5294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6655   -0.2115   -1.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4636    1.4600    0.6103 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8827   -1.0336    0.6316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4640   -1.4596    0.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8831    1.0341    0.6305 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2403    0.6654    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2402   -0.6657    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5246   -0.1714    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5246    0.1715    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6256    0.8955    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6257   -0.8956    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6789   -1.7275    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6788    1.7275    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0520   -1.4805    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0520    1.4806    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943    1.9194    0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946   -1.9193    0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321   -2.7589    0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3319    2.7587    0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7326   -2.3272    0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7325    2.3273    0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2381    0.9320   -2.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2368   -0.9330   -2.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
  2 12  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  2  0  0  0  0
 15 21  1  0  0  0  0
 16 18  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04640

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OS(=O)(=O)C1=CC2=CC=C(C=C2C=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O6S2/c11-17(12,13)9-3-1-7-5-10(18(14,15)16)4-2-8(7)6-9/h1-6H,(H,11,12,13)(H,14,15,16)

> <INCHI_KEY>
FITZJYAVATZPMJ-UHFFFAOYSA-N

> <FORMULA>
C10H8O6S2

> <MOLECULAR_WEIGHT>
288.297

> <EXACT_MASS>
287.976229368

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9999999992964335

> <JCHEM_AVERAGE_POLARIZABILITY>
26.03101455054652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
naphthalene-2,6-disulfonic acid

> <ALOGPS_LOGP>
-1.85

> <JCHEM_LOGP>
1.3245360059999995

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.9720995628620848

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.7685539025218926

> <JCHEM_POLAR_SURFACE_AREA>
108.74000000000001

> <JCHEM_REFRACTIVITY>
63.75320000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e-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 Naphthalene-2,6-disulfonic acid (DB04640)

Structure for Naphthalene-2,6-disulfonic acid (DB04640)