Mrv1572004221607012D          

 14 11  0  0  0  0            999 V2000
    0.2010   -0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4664    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1572    0.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8789   -1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9418    0.8872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9856   -0.1747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0539   -1.2143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1338   -0.4297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4664    0.8802    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5441    1.1843    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3638   -1.8817    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4664    1.7052    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
    4.2989    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.5317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  4  2  0  0  0  0
  8  2  2  0  0  0  0
  8  4  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
M  CHG  4   9  -1  10  -1  11  -1  12   3
M  END
> <DATABASE_ID>
CHEM020769

> <DATABASE_NAME>
chemdb

> <SMILES>
O.O.[Al+3].[O-]C(=N)NC1N=C([O-])N=C1[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N4O3.Al.2H2O/c5-3(10)6-1-2(9)8-4(11)7-1;;;/h1H,(H3,5,6,10)(H2,7,8,9,11);;2*1H2/q;+3;;/p-3

> <INCHI_KEY>
JBSKYLXIYKLOLP-UHFFFAOYSA-K

> <FORMULA>
C4H7AlN4O5

> <MOLECULAR_WEIGHT>
218.105

> <EXACT_MASS>
218.0231828

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
12.000517677368487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
aluminium(3+) ion [(2,5-dioxido-4H-imidazol-4-yl)amino]methanecarboximidate dihydrate

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
-1.8903501127301314

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.2719987028550874

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2322847247660556

> <JCHEM_PKA_STRONGEST_BASIC>
6.7940831011626015

> <JCHEM_POLAR_SURFACE_AREA>
129.78

> <JCHEM_REFRACTIVITY>
75.6534

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aluminium(3+) ion [(2,5-dioxido-4H-imidazol-4-yl)amino]methanecarboximidate dihydrate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Isalon

> <CAS>
5579-81-7

$$$$