Mrv0541 05061308332D          

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   -9.2664   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7374   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM029469

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)CC(=O)CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C22H42O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-22(24)20-21(23)18-6-4-2/h3-20H2,1-2H3

> <INCHI_KEY>
LIVLDYFFASXFMN-UHFFFAOYSA-N

> <FORMULA>
C22H42O2

> <MOLECULAR_WEIGHT>
338.5677

> <EXACT_MASS>
338.318480588

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
45.2885072118012

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
docosane-5,7-dione

> <ALOGPS_LOGP>
7.94

> <JCHEM_LOGP>
8.397735446

> <ALOGPS_LOGS>
-6.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.812493656657729

> <JCHEM_PKA_STRONGEST_BASIC>
-7.189170246119984

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
104.35879999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.73e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
docosane-5,7-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
5,7-Docosanedione

$$$$