Mrv1572004191603082D          

 13  9  0  0  0  0            999 V2000
    0.7425   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2193    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8068   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2193   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9818   -0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -3.0789    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3200    0.0000    0.0000 Y   0  1  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
M  CHG  4   4  -1   8  -1  12  -1  13   3
M  END
> <DATABASE_ID>
CHEM011060

> <DATABASE_NAME>
chemdb

> <SMILES>
[Y+3].CC([O-])=O.CC([O-])=O.CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/3C2H4O2.Y/c3*1-2(3)4;/h3*1H3,(H,3,4);/q;;;+3/p-3

> <INCHI_KEY>
JUWHRRAPBUAYTA-UHFFFAOYSA-K

> <FORMULA>
C6H9O6Y

> <MOLECULAR_WEIGHT>
266.038

> <EXACT_MASS>
265.94575

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
4.955916234550971

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
yttrium(3+) ion triacetate

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
-0.2233457143333334

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.543439679000835

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
23.480800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
yttrium(3+) ion triacetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Acetic acid, yttrium(3+) salt (3:1)

> <CAS>
23363-14-6

$$$$