Mrv1718007111818012D          

 16 12  0  0  0  0            999 V2000
   -0.0483   -0.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7627   -0.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4772   -0.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0483    0.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6661   -0.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3806   -0.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0483   -1.3710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4772    0.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1917   -0.9585    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3806    0.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951   -0.9585    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7627    0.6914    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6661    0.6914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242    0.1413    0.0000 Li  0  3  0  0  0  0  0  0  0  0  0  0
    0.0089    1.3710    0.0000 Li  0  3  0  0  0  0  0  0  0  0  0  0
   -2.6242    0.1451    0.0000 Li  0  3  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  7  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4 12  1  0  0  0  0
  3  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 10  2  0  0  0  0
  4 13  2  0  0  0  0
  3  8  2  0  0  0  0
M  CHG  6   9  -1  11  -1  12  -1  14   1  15   1  16   1
M  END
> <DATABASE_ID>
DB14507

> <DATABASE_NAME>
drugbank

> <SMILES>
[Li+].[Li+].[Li+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O7.3Li/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;3*+1/p-3

> <INCHI_KEY>
WJSIUCDMWSDDCE-UHFFFAOYSA-K

> <FORMULA>
C6H5Li3O7

> <MOLECULAR_WEIGHT>
209.92

> <EXACT_MASS>
210.05153782

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.232174487173907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trilithium(1+) 2-hydroxypropane-1,2,3-tricarboxylate

> <ALOGPS_LOGP>
-0.54

> <JCHEM_LOGP>
-1.3226874519999998

> <ALOGPS_LOGS>
-0.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.674836176324002

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0479515131680714

> <JCHEM_PKA_STRONGEST_BASIC>
-4.185693450231931

> <JCHEM_POLAR_SURFACE_AREA>
140.62

> <JCHEM_REFRACTIVITY>
68.1352

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lithium citrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14507

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT001430

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Lithium citrate

> <SYNONYMS>
Anhydrous lithium citrate; Citric acid, trilithium salt; Lithium citrate (anhydrous); Trilithium citrate

> <PRODUCTS>
Lithium; Lithium Citrate; PMS-lithium Citrate

> <SALTS>
Lithium citrate tetrahydrate

$$$$