Mrv1572004191601202D          

 22 15  0  0  0  0            999 V2000
    0.0589    0.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7661    0.3062    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4714    1.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -0.4083    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0589   -1.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3018    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8893   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8893    1.0717    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1268    0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3018   -1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0643   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1321    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7196   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7196    1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9571    0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1321   -1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8946   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911    0.3062    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -2.7727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143   -2.7727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  2  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  8  2  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  1  0  0  0  0
 18 14  2  0  0  0  0
M  CHG  4   3  -1   5  -1   9  -1  19   3
M  END
> <DATABASE_ID>
CHEM004397

> <DATABASE_NAME>
chemdb

> <SMILES>
N.N.N.[Fe+3].OC(=O)C(O)=O.OC(=O)C([O-])=O.[O-]C(=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/3C2H2O4.Fe.3H3N/c3*3-1(4)2(5)6;;;;/h3*(H,3,4)(H,5,6);;3*1H3/q;;;+3;;;/p-3

> <INCHI_KEY>
UEUDBBQFZIMOQJ-UHFFFAOYSA-K

> <FORMULA>
C6H12FeN3O12

> <MOLECULAR_WEIGHT>
374.016

> <EXACT_MASS>
373.977034

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
5.4577979472984355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
iron(3+) ion oxalic acid triamine hydrogen oxalate oxalate

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-0.2637515693333333

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.11022297886122

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3639908147001307

> <JCHEM_POLAR_SURFACE_AREA>
80.25999999999999

> <JCHEM_REFRACTIVITY>
36.11280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iron(3+) ion oxalic acid triamine hydrogen oxalate oxalate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ferric ammonium oxalate

> <CAS>
2944-67-4

$$$$