Mrv0541 02241220142D          

 19 18  0  0  0  0            999 V2000
   -3.7140   -0.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7140   -1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9998   -1.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870   -1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870   -0.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9998    0.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9998    1.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7154    1.4717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2843    1.4717    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6527    0.2071    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    2.2856   -0.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2856   -1.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9998   -1.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126   -1.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126   -0.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9998    0.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9998    1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2843    1.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7154    1.4166    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  CHG  3   9  -1  10   2  19  -1
M  END
> <DATABASE_ID>
FDB011418

> <DATABASE_NAME>
foodb

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

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

> <INCHI_KEY>
NSQPPSOSXWOZNH-UHFFFAOYSA-L

> <FORMULA>
C14H10CaO4

> <MOLECULAR_WEIGHT>
282.305

> <EXACT_MASS>
282.020499963

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.523787293018447

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
calcium dibenzoate

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
1.630828724

> <ALOGPS_LOGS>
-4.58

> <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>
7.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium dibenzoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB011418

> <GENERIC_NAME>
Calcium benzoate

$$$$