Mrv0541 02241205372D          

 15 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Pd  0  2  0  0  0  0  0  0  0  0  0  0
    4.4786    1.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0661    0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786   -0.3062    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2411    0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286   -0.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411   -1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036   -0.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018   -2.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5893   -3.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018   -4.0996    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2357   -3.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6482   -4.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2357   -4.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4732   -4.0996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  4  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  4  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  CHG  3   1   2   4  -1  11  -1
M  END
> <DATABASE_ID>
T3D1573

> <DATABASE_NAME>
t3db

> <SMILES>
[Pd++].CC([O-])=CC(C)=O.CC([O-])=CC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/2C5H8O2.Pd/c2*1-4(6)3-5(2)7;/h2*3,6H,1-2H3;/q;;+2/p-2

> <INCHI_KEY>
JKDRQYIYVJVOPF-UHFFFAOYSA-L

> <FORMULA>
C10H14O4Pd

> <MOLECULAR_WEIGHT>
304.64

> <EXACT_MASS>
303.992692023

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.09221923785292

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
palladium(2+) ion bis(4-oxopent-2-en-2-olate)

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.3444997209999997

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.890059566671807

> <JCHEM_PKA_STRONGEST_BASIC>
-5.47128794551312

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
39.1896

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
palladium(2+) ion bis(4-oxopent-2-en-2-olate)

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1573

> <NAME>
Palladium acetylacetonate

> <CAS>
24-61-4

> <SYNONYMS>
Palladium(II) 2,4-pentanedionate; Palladium(II) acetylacetonate

> <TYPES>
Organic Compound; Aluminum Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

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