Mrv0541 02241204342D          

 14 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Mn  0  1  0  0  0  0  0  0  0  0  0  0
    4.6773   -0.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -0.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -0.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -0.6147    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8359    0.6228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793    0.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938   -0.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083    0.2103    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6938   -1.0272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8523    0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1849    0.9972    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2648    1.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  CHG  4   1   3   6  -1  10  -1  13  -1
M  END
> <DATABASE_ID>
T3D1159

> <DATABASE_NAME>
t3db

> <SMILES>
[Mn+3].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O7.Mn/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/p-3

> <INCHI_KEY>
XMLHTAFIAXPIDG-UHFFFAOYSA-K

> <FORMULA>
C6H5MnO7

> <MOLECULAR_WEIGHT>
244.0377

> <EXACT_MASS>
243.94157715

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
14.229974277708166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
-1.3226874519999998

> <ALOGPS_LOGS>
-2.23

> <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>
2.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
manganese(3+) ion citrate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1159

> <NAME>
Manganese citrate

> <CAS>
5968-88-7

> <SYNONYMS>
Citric acid, manganese(3+) salt (1:1); Manganese citric acid

> <TYPES>
Organic Compound; Manganese Compound; Organometallic; Pollutant; Food Toxin; Synthetic Compound

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