Mrv1572004191601162D          

  5  3  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Tl  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
M  CHG  2   4  -1   5   1
M  END
> <DATABASE_ID>
CHEM004268

> <DATABASE_NAME>
chemdb

> <SMILES>
[Tl+].CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H4O2.Tl/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1

> <INCHI_KEY>
HQOJMTATBXYHNR-UHFFFAOYSA-M

> <FORMULA>
C2H3O2Tl

> <MOLECULAR_WEIGHT>
263.42

> <EXACT_MASS>
263.987732

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
4.955916234550971

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
λ¹-thallanylium acetate

> <ALOGPS_LOGP>
-0.64

> <JCHEM_LOGP>
-0.2233457143333334

> <ALOGPS_LOGS>
-0.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.543439679000835

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
23.480800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
λ¹-thallanylium acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Thallium(I) acetate

> <CAS>
563-68-8

> <SYNONYMS>
Acetic acid, thallium(1+) salt (1:1); Thallium acetate

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