2013年7月21日星期日

Ethyl lactate computational chemistry data

A Ethyl lactate hydrophobic parameter calculation reference value (XlogP): 0.2;
2, the hydrogen bond donor Quantity: 1;
3, the hydrogen bond acceptors: 3;
4, rotatable bonds: 3;
5, tautomers Quantity:
6, topological molecular polar surface area (TPSA): 46.5;
7, the number of heavy atoms: 8;
8, the surface charge: 0;
9, Complexity: 79.7;
10, isotope atomic number: 0;
11, to determine the atomic stereocenter number: 0;
12, uncertain atom stereocenter Quantity: 1;
13 to determine the chemical bond stereocenter number: 0;
14, uncertain bond stereocenter number: 0;
15, Calcium lactate bonded unit: 1.

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