Mrv1572004251606342D          

  8  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.6500    0.0000 Al  0  3  0  0  0  0  0  0  0  0  0  0
    3.5946   -1.6500    0.0000 Al  0  2  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.6500    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    2.7696   -1.6500    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    5.9518   -1.6500    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
M  CHG  5   4   1   5   2   6  -1   7  -1   8  -1
M  END
> <DATABASE_ID>
CHEM009729

> <DATABASE_NAME>
chemdb

> <SMILES>
C.C.C.[Al+].[Al++].[Cl-].[Cl-].[Cl-]

> <INCHI_IDENTIFIER>
InChI=1S/3CH4.2Al.3ClH/h3*1H4;;;3*1H/q;;;+1;+2;;;/p-3

> <INCHI_KEY>
HJTYQZYIFIZIJT-UHFFFAOYSA-K

> <FORMULA>
C3H12Al2Cl3

> <MOLECULAR_WEIGHT>
208.44

> <EXACT_MASS>
206.9635355

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
2.5910020514760492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
λ²-aluminium(2+) ion λ¹-alumanylium tris(methane) trichloride

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
1.0809229439999999

> <ALOGPS_LOGS>
-0.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
6.3468

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
λ²-aluminium(2+) ion λ¹-alumanylium tris(methane) trichloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
Aluminum, trichlorotrimethyldi-

> <CAS>
12542-85-7

$$$$