Mrv1572004221604292D          

 10  6  0  0  0  0            999 V2000
    0.5156    0.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281   -0.5359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3094    0.1786    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4105   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6960    0.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249    0.1375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.1859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.1859    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1344    0.1786    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
M  CHG  4   3  -1   6  -1   9  -1  10   3
M  END
> <DATABASE_ID>
CHEM018037

> <DATABASE_NAME>
chemdb

> <SMILES>
[Al+3].[O-]C=O.[O-]C=O.[O-]C=O

> <INCHI_IDENTIFIER>
InChI=1S/3CH2O2.Al/c3*2-1-3;/h3*1H,(H,2,3);/q;;;+3/p-3

> <INCHI_KEY>
MJWPFSQVORELDX-UHFFFAOYSA-K

> <FORMULA>
C3H3AlO6

> <MOLECULAR_WEIGHT>
162.033

> <EXACT_MASS>
161.9745013

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
3.0444533770053503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
aluminium(3+) ion triformate

> <ALOGPS_LOGP>
0.12

> <JCHEM_LOGP>
-0.2720444223333333

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2691179843154865

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
18.9903

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aluminium(3+) ion triformate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Aluminum triformate

> <CAS>
7360-53-4

> <SYNONYMS>
bis(formyloxy)alumanyl formate

$$$$