Mrv0541 02241220302D
30 24 0 0 0 0 999 V2000
-2.5785 -2.0886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7530 -2.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7530 -1.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9279 -1.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5154 -0.5928 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.7530 -2.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9279 -2.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1548 -2.9136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5154 -3.6357 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.1548 -1.3150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2577 -2.5011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9279 -2.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2577 -1.7275 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-2.5266 2.0886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7015 2.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7015 2.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8765 2.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4640 3.6357 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.7015 1.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8765 1.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0514 1.3150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4640 0.5928 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.0514 2.9136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2063 1.7275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8765 2.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2063 2.5011 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
2.5785 -1.2635 0.0000 Fe 0 1 0 0 0 0 0 0 0 0 0 0
2.5785 -0.3865 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
2.5785 0.5414 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
2.5785 1.4179 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 12 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 10 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
12 13 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
15 25 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 23 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
M CHG 8 5 -1 9 -1 13 -1 18 -1 22 -1 26 -1 27 3 28 1
M CHG 2 29 1 30 1
M END
> <DATABASE_ID>
NP0338327
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[NH4+].[NH4+].[NH4+].[Fe+3].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/2C6H8O7.Fe.3H3N/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;3*1H3/q;;+3;;;/p-3
> <INCHI_KEY>
RCITVHFNWJIDNA-UHFFFAOYSA-K
> <FORMULA>
C12H22FeN3O14
> <MOLECULAR_WEIGHT>
488.16
> <EXACT_MASS>
488.04511956
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
14.251246383708938
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
iron(3+) ion triammonium bis(2-hydroxypropane-1,2,3-tricarboxylate)
> <JCHEM_LOGP>
-1.3226874519999998
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
4.674836176324001
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0479515131680714
> <JCHEM_PKA_STRONGEST_BASIC>
-4.185693450231931
> <JCHEM_POLAR_SURFACE_AREA>
140.62
> <JCHEM_REFRACTIVITY>
68.13520000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
iron(3+) ion triammonium dicitrate
> <JCHEM_VEBER_RULE>
0
$$$$