3D structure for (3-Chloro-4-Propoxy-Phenyl)-Acetic Acid (DB02773)

2084
  -OEChem-10051720023D

28 28  0     0  0  0  0  0  0999 V2000
   -1.2113   -2.5448   -1.0332 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868   -0.3897    0.6285 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0805    0.6751   -0.4996 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0621    1.1912   -1.4019 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6645   -0.2879    0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1586    0.7712    0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5085    0.3582   -0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1238   -0.3726    0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549   -0.2411    0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907   -1.2731   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9440    0.6550    1.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034   -1.3154   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4501    0.6128    1.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2777    1.5460   -0.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7235    0.6151   -0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5673    1.2649   -0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2959    1.4722    0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3628   -0.3878   -1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0976   -0.1398    0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5597   -1.2547    0.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5214    0.1538    1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550   -2.0058   -0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570    1.4278    1.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962    1.3494    1.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7234    2.0326   -1.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2438    1.2207   -1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4655    2.2878   -0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4480    1.2287   -1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3 15  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02773

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCOC1=CC=C(CC(O)=O)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C11H13ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h3-4,6H,2,5,7H2,1H3,(H,13,14)

> <INCHI_KEY>
QEJHPAGTOOIBFT-UHFFFAOYSA-N

> <FORMULA>
C11H13ClO3

> <MOLECULAR_WEIGHT>
228.672

> <EXACT_MASS>
228.055321989

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9995087193014176

> <JCHEM_AVERAGE_POLARIZABILITY>
23.12490887498779

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-chloro-4-propoxyphenyl)acetic acid

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
2.936697865666667

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6915431163961228

> <JCHEM_PKA_STRONGEST_BASIC>
-4.894185808744882

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
57.90620000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e-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 (3-Chloro-4-Propoxy-Phenyl)-Acetic Acid (DB02773)

Structure for (3-Chloro-4-Propoxy-Phenyl)-Acetic Acid (DB02773)