Mrv1652306031608432D          

  8  4  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
    4.5846    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7596    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4850    0.2858    0.0000 Al  0  2  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0787    0.0000 Cl  0  5  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
M  CHG  3   4  -1   7   2   8  -1
M  RAD  1   5   2
M  END
> <DATABASE_ID>
CHEM044958

> <DATABASE_NAME>
chemdb

> <SMILES>
[Al++].[Cl-].[CH2]C.CCC[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C3H7O.C2H5.Al.ClH/c1-2-3-4;1-2;;/h2-3H2,1H3;1H2,2H3;;1H/q-1;;+2;/p-1

> <INCHI_KEY>
OZDCXCTXEUFFEV-UHFFFAOYSA-M

> <FORMULA>
C5H12AlClO

> <MOLECULAR_WEIGHT>
150.58

> <EXACT_MASS>
150.0392062

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
6.840248772343237

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
lambda2-aluminium(2+) ion ethyl propan-1-olate chloride

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
0.3607532809999999

> <ALOGPS_LOGS>
-0.89

> <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>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lambda2-aluminium(2+) ion ethyl propan-1-olate chloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
ethyl propoxy aluminium chloride

$$$$