Mrv1572004251606052D          

 23 20  0  0  0  0            999 V2000
    0.3040   -0.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5061   -0.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8441   -1.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564   -0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7762    0.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1943   -1.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9243   -0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3964    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3163    1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3842    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462   -0.0584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6542   -0.9939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1264    1.1889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2066    0.2534    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0633    1.6948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462    2.1243    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5445   -2.0853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2745   -0.6821    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5740    0.2534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6542    1.1889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0167    0.0975    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    5.9017    0.0000    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
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  2  1  0  0  0  0
 12  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  3  1  0  0  0  0
 13  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  2  0  0  0  0
 17  9  1  0  0  0  0
 18 10  2  0  0  0  0
 19 10  1  0  0  0  0
 20 11  2  0  0  0  0
 21 11  1  0  0  0  0
M  CHG  4  15  -1  17  -1  19  -1  22   3
M  END
> <DATABASE_ID>
CHEM009387

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N2O8.Fe.H3N/c14-8(15)4-12(5-9(16)17)2-1-3-13(6-10(18)19)7-11(20)21;;/h1-7H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21);;1H3/q;+3;/p-3

> <INCHI_KEY>
HXPRIPOCSQBZIN-UHFFFAOYSA-K

> <FORMULA>
C11H18FeN3O8

> <MOLECULAR_WEIGHT>
376.123

> <EXACT_MASS>
376.044326

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
27.34861266113913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
iron(3+) ion 2-({3-[bis(carboxylatomethyl)amino]propyl}(carboxymethyl)amino)acetate amine

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
-6.828667287677548

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.394340994066529

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8610277855368689

> <JCHEM_PKA_STRONGEST_BASIC>
8.589556216685903

> <JCHEM_POLAR_SURFACE_AREA>
164.17

> <JCHEM_REFRACTIVITY>
99.7223

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iron(3+) ion 2-({3-[bis(carboxylatomethyl)amino]propyl}(carboxymethyl)amino)acetate amine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ferrate(1-), [[N,N'-1,3-propanediylbis[N-[(carboxy-.kappa.O)methyl]glycinato-.kappa.N,.kappa.O]](4-)]-, ammonium, (OC-6-21)-

> <CAS>
111687-36-6

$$$$