Mrv0541 08251413492D          

  5  3  0  0  0  0            999 V2000
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -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  0  0  0  0  0  0  0  0  0  0  0
    2.7696    0.0000    0.0000 Be  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  1  1  0  0  0  0
M  CHG  1   5   2
M  END
> <DATABASE_ID>
T3D0641

> <DATABASE_NAME>
t3db

> <SMILES>
[Be++].OC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/CH2O3.Be/c2-1(3)4;/h(H2,2,3,4);/q;+2

> <INCHI_KEY>
ZBUQRSWEONVBES-UHFFFAOYSA-N

> <FORMULA>
CH2BeO3

> <MOLECULAR_WEIGHT>
71.0359

> <EXACT_MASS>
71.011478905

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
4.2300133967078954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
beryllium(2+) ion carbonic acid

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
0.25005136566666664

> <ALOGPS_LOGS>
0.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.638414228618222

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.052541895520343

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
9.4982

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
beryllium(2+) ion carbonic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0641

> <NAME>
Beryllium carbonate

> <CAS>
13106-47-3

> <SYNONYMS>
BeCO3; Beryllium carbonate (1:1); Beryllium carbonic acid; Carbonic acid beryllium salt (1:1)

> <TYPES>
Inorganic Compound; Organic Compound; Beryllium Compound; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

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