Mrv0541 10151412012D          

 13  9  0  0  0  0            999 V2000
    2.7787    0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7787   -0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3662   -0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5411   -0.1101    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5735   -0.1325    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
   -0.4348   -0.0223    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3901   -0.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027   -0.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027    0.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5216    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6965    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2840   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2840    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  CHG  4   4  -1   5   3   6  -1  10  -1
M  END
> <DATABASE_ID>
T3D1510

> <DATABASE_NAME>
t3db

> <SMILES>
[Al+3].CC(C)[O-].CC(C)[O-].CC(C)[O-]

> <INCHI_IDENTIFIER>
InChI=1S/3C3H7O.Al/c3*1-3(2)4;/h3*3H,1-2H3;/q3*-1;+3

> <INCHI_KEY>
SMZOGRDCAXLAAR-UHFFFAOYSA-N

> <FORMULA>
C9H21AlO3

> <MOLECULAR_WEIGHT>
204.2428

> <EXACT_MASS>
204.130607979

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
6.803889019330079

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
aluminium(3+) ion tris(propan-2-olate)

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
0.2548059106666668

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.262586277858762

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8091447620645766

> <JCHEM_POLAR_SURFACE_AREA>
23.06

> <JCHEM_REFRACTIVITY>
27.979

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aluminium(3+) ion tris(propan-2-olate)

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1510

> <NAME>
Aluminium isopropoxide

> <CAS>
555-31-7

> <SYNONYMS>
1-Hydroxy-1-methylethyl; 1-Methylethanol; 1-Methylethyl alcohol; 2-Hydroxypropane; 2-Propanol; I-propanol; I-propylalkohol; IPA; Isopropanol; Isopropylalkohol; Propan-2-ol; Sec-propanol; TrIIsopropoxyaluminum; TrIIsopropyloxyaluminum; Tris(isopropoxy)aluminum

> <TYPES>
Organic Compound; Aluminum Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$