Mrv1572004221604282D          

 19 18  0  0  0  0            999 V2000
    0.1429   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4576   -1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1720   -1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1720   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4576    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4576    1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    1.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1720    1.4208    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2860    1.6500    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
M  CHG  3   9  -1  18  -1  19   2
M  END
> <DATABASE_ID>
CHEM018025

> <DATABASE_NAME>
chemdb

> <SMILES>
[Mg++].[O-]C(=O)C1=CC=CC=C1.[O-]C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C7H6O2.Mg/c2*8-7(9)6-4-2-1-3-5-6;/h2*1-5H,(H,8,9);/q;;+2/p-2

> <INCHI_KEY>
PJJZFXPJNUVBMR-UHFFFAOYSA-L

> <FORMULA>
C14H10MgO4

> <MOLECULAR_WEIGHT>
266.535

> <EXACT_MASS>
266.0429505

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
11.523787293018458

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
magnesium(2+) ion dibenzoate

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
1.630828724

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.07523327743486

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
44.151300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
magnesium(2+) ion dibenzoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Magnesium dibenzoate

> <CAS>
553-70-8

> <SYNONYMS>
magnesium(2+) ion dibenzoate

$$$$