Mrv1572004191602332D          

 11 10  0  0  0  0            999 V2000
    0.6674    0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    0.2169    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3595    0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6920    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1045   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0246    0.2169    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    3.2795   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2178    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
M  CHG  3   4  -1   9  -1  11   2
M  END
> <DATABASE_ID>
CHEM009026

> <DATABASE_NAME>
chemdb

> <SMILES>
[Fe++].[CH-]1C=CC=C1.[CH-]1C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/q2*-1;+2

> <INCHI_KEY>
KTWOOEGAPBSYNW-UHFFFAOYSA-N

> <FORMULA>
C10H10Fe

> <MOLECULAR_WEIGHT>
186.035

> <EXACT_MASS>
186.013186

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
7.403081770327302

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
λ²-iron(2+) ion bis(cyclopenta-2,4-dien-1-ide)

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
2.248

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.26166361048897

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
21.715

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
λ²-iron(2+) ion bis(cyclopentadienide)

> <JCHEM_VEBER_RULE>
1

> <NAME>
Ferrocene

> <CAS>
102-54-5

$$$$