3D structure for Acetic acid C-11 (DB15111)

450349
  -OEChem-05201910503D

8  7  0     0  0  0  0  0  0999 V2000
   -0.3035    1.2890   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9800   -0.8878   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3743   -0.3516   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0907   -0.0496    0.0006 C  -1  0  0  0  0  0  0  0  0  0  0  0
    1.8368    0.0570   -0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400    0.0676    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5207   -1.4356    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2598    1.5081   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
M  ISO  1   4  11
M  END
> <DATABASE_ID>
DB15111

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[11C](O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/i2-1

> <INCHI_KEY>
QTBSBXVTEAMEQO-JVVVGQRLSA-N

> <FORMULA>
C2H4O2

> <MOLECULAR_WEIGHT>
59.052

> <EXACT_MASS>
59.032563187

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
5.334692754335457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1-11C)acetic acid

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
-0.2233457143333334

> <ALOGPS_LOGS>
0.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.543439679000835

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
12.6437

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
1

$$$$

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 Acetic acid C-11 (DB15111)

Structure for Acetic acid C-11 (DB15111)