Mrv1572004191601182D          

 15 12  0  0  0  0            999 V2000
    0.4414    0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1394   -0.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4414    1.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9644   -0.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875   -0.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2731   -0.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559    1.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2731    1.4201    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3769   -0.2299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769   -1.6589    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9875   -1.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020   -0.2299    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6856    0.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875    1.8326    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    3.7341    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
M  CHG  4   8  -1  10  -1  12  -1  14   3
M  END
> <DATABASE_ID>
CHEM004333

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O7.Fe.H3N/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);;1H3/q;+3;/p-3

> <INCHI_KEY>
FRHBOQMZUOWXQL-UHFFFAOYSA-K

> <FORMULA>
C6H8FeNO7

> <MOLECULAR_WEIGHT>
261.975

> <EXACT_MASS>
261.965013

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
14.227786958814349

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
-1.3226874519999998

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.674836176324

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0479515131680732

> <JCHEM_PKA_STRONGEST_BASIC>
-4.185693450231931

> <JCHEM_POLAR_SURFACE_AREA>
140.61999999999998

> <JCHEM_REFRACTIVITY>
68.13520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iron(3+) ion amine citrate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ferric ammonium citrate

> <CAS>
1185-57-5

> <SYNONYMS>
FERRIC AMMONIUM CITRATE, BROWN; IRON AMMONIUM CITRATE; Iron(III) ammonium citrate

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