Mrv0541 02241204572D          

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M  END
> <DATABASE_ID>
T3D0663

> <DATABASE_NAME>
t3db

> <SMILES>
O=C(O[Co]OC(=O)C1=CC=C2C=CC=CC2=C1)C1=CC=C2C=CC=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C11H8O2.Co/c2*12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;/h2*1-7H,(H,12,13);/q;;+2/p-2

> <INCHI_KEY>
IFSWBZCGMGEHLE-UHFFFAOYSA-L

> <FORMULA>
C22H14CoO4

> <MOLECULAR_WEIGHT>
401.2774

> <EXACT_MASS>
401.02240913

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.604945974662044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(naphthalene-2-carbonyloxy)cobaltio naphthalene-2-carboxylate

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
6.1518

> <ALOGPS_LOGS>
-6.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.357843671347804

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
97.67360000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(naphthalene-2-carbonyloxy)cobaltio naphthalene-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0663

> <NAME>
Cobalt(II) naphthenate

> <CAS>
61789-51-3

> <SYNONYMS>
Cobalt naphthenate; Cobalt(2+) naphthenate; Cobalt(II) naphthenic acid

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Cobalt Compound; Ester; Organometallic; Pollutant; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

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