3D structure for 3-(N-morpholino)propanesulfonic acid (DB03434)

70807
  -OEChem-02112006103D

28 28  0     0  0  0  0  0  0999 V2000
   -3.4885   -0.2452    0.0899 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2436   -0.6453   -0.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6632    0.7681   -0.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5382   -0.3331    1.5380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -1.4339   -0.7435 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6354    0.4313    0.1972 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3904    1.0132   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8393   -0.9149   -0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812    1.2901   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8009    0.1574    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497   -1.4963    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0697    0.6567    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1091    0.7518   -0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4091    1.1174   -1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2635    2.0189    0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635   -0.8814   -1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0620   -1.6175   -0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6620    2.2779    0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8530    1.4268   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245    0.0596    1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462   -0.8542   -0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -1.6387    1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334   -2.4739   -0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9297    1.2648    0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0762    0.5881    1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151    0.8360   -1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2617    1.7455    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7834    1.5823    0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03434

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OS(=O)(=O)CCCN1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)

> <INCHI_KEY>
DVLFYONBTKHTER-UHFFFAOYSA-N

> <FORMULA>
C7H15NO4S

> <MOLECULAR_WEIGHT>
209.263

> <EXACT_MASS>
209.072178663

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.5672490295444717

> <JCHEM_AVERAGE_POLARIZABILITY>
20.791118657051328

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(morpholin-4-yl)propane-1-sulfonic acid

> <ALOGPS_LOGP>
-1.65

> <JCHEM_LOGP>
-2.425969059909364

> <ALOGPS_LOGS>
-0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.9625622930346373

> <JCHEM_PKA_STRONGEST_BASIC>
6.882464284801161

> <JCHEM_POLAR_SURFACE_AREA>
66.84

> <JCHEM_REFRACTIVITY>
48.614300000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.72e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decyl formate

> <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 3-(N-morpholino)propanesulfonic acid (DB03434)

Structure for 3-(N-morpholino)propanesulfonic acid (DB03434)