Mrv1572004191603082D          

 17 12  0  0  0  0            999 V2000
    1.4025   -0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775   -0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1650    0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600    0.2858    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7043   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8793   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    0.3572    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0312   -2.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062   -2.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -2.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312   -2.0787    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3330   -2.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955   -2.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705   -2.0787    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4850    0.2858    0.0000 Zr  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
M  CHG  5   4  -1   8  -1  12  -1  16  -1  17   4
M  END
> <DATABASE_ID>
CHEM011069

> <DATABASE_NAME>
chemdb

> <SMILES>
[Zr+4].CCC[O-].CCC[O-].CCC[O-].CCC[O-]

> <INCHI_IDENTIFIER>
InChI=1S/4C3H7O.Zr/c4*1-2-3-4;/h4*2-3H2,1H3;/q4*-1;+4

> <INCHI_KEY>
XPGAWFIWCWKDDL-UHFFFAOYSA-N

> <FORMULA>
C12H28O4Zr

> <MOLECULAR_WEIGHT>
327.576

> <EXACT_MASS>
326.10346

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
6.840248772343237

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
zirconium(4+) ion tetrakis(propan-1-olate)

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
0.3607532809999999

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.846621484175344

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9910877628217039

> <JCHEM_POLAR_SURFACE_AREA>
23.06

> <JCHEM_REFRACTIVITY>
28.084200000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zirconium(4+) ion tetrakis(propan-1-olate)

> <JCHEM_VEBER_RULE>
1

> <NAME>
1-propanol, zirconium(4+) salt

> <CAS>
23519-77-9

$$$$