chemaxoncalcpka
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chemaxoncalcpka [2012/10/11 23:04] – created rkiss | chemaxoncalcpka [2012/10/15 09:12] (current) – rkiss | ||
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====== ChemAxon pKa calculator ====== | ====== ChemAxon pKa calculator ====== | ||
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Calculates protonation constants | Calculates protonation constants | ||
- | The pKa calculator generates the following properties | + | ==== The pKa calculator generates the following properties |
- | Negative charges: Number of negative charges on the major microspecies at the given pH | + | |
- | Positive charges: Number of positive charges on the major microspecies at the given pH | + | **Negative charges:** Number of negative charges on the major microspecies at the given pH |
- | Total charge: Total charge on the major microspecies at the given pH | + | |
- | Number of charges: Number of charges on the major microspecies at the given pH | + | **Positive charges:** Number of positive charges on the major microspecies at the given pH |
- | Strongest acidic pKa: Lowest acidic pKa | + | |
- | Strongest basic pKa: Highest basic pKa | + | **Total charge:** Total charge on the major microspecies at the given pH |
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+ | **Number of charges:** Number of charges on the major microspecies at the given pH | ||
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+ | **Strongest acidic pKa:** Lowest acidic pKa | ||
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+ | **Strongest basic pKa:** Highest basic pKa | ||
==== Options ==== | ==== Options ==== | ||
- | Temperature (Kelvin) | + | == Temperature (Kelvin) |
Calculates pKa values at the given temperature (in Kelvin) | Calculates pKa values at the given temperature (in Kelvin) | ||
- | Tautomerization | + | == Tautomerization |
Consider tautomerization and resonance | Consider tautomerization and resonance | ||
- | pH | + | == pH == |
Calculates pKa values at the given pH. Not effective in Strongest acidic and basic pKa calculations. | Calculates pKa values at the given pH. Not effective in Strongest acidic and basic pKa calculations. | ||
- | Minimum basic pKa | + | == Minimum basic pKa == |
Consider groups with a basic pKa above the given value | Consider groups with a basic pKa above the given value | ||
- | Maximum acidic pKa | + | == Maximum acidic pKa == |
Consider groups with an acidic pKa below the given value | Consider groups with an acidic pKa below the given value |
chemaxoncalcpka.txt · Last modified: 2012/10/15 09:12 by rkiss