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3DMET: B05020
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| Entry |
B05020 |
| Name |
L-Lyxonate |
| Formula |
C5H10O6 |
| Weight |
166.0477 |
| Canonical SMILES |
OCC(O)C(O)C(O)C(=O)O |
| InChI |
1/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11) |
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2D and 3D structures/descriptors
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| 3D structure (visualized by Jmol) |
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2D descriptors
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3D descriptors
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| Formal charge |
0
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| Weight |
166.128996
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| LogP(o/w) |
-2.618
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| SlogP |
-2.854
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| LogS |
1.22378
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| SMR |
3.2742
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| TPSA (A2) |
118.22
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| Number of rings |
0
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| Number of atoms |
21
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| Chiral atoms |
3
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| H-bond acceptor |
6
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| H-bond donor |
6
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| Acidic atoms |
0
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| Basic atoms |
0
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| Aromatic atoms |
0
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| Heavy atoms |
11
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| Number of bonds |
20
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| Single bonds |
19
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| Rotatable single bonds |
4
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| Double bonds |
1
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
137.25
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| ASA (A2) |
332.328502
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| VSA (A2) |
175.4678204
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| Density |
1.210411629
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| Diameter |
6
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| Dipole (debye) |
0.7969622051
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| Globularity |
0.1012534088
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| Potential energy (kcal/mol) |
38.05745764
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| angle bend energy |
5.511702215
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| electrostatic energy |
10.8175754
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| non-bond energy |
19.42759345
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| out-of-plane energy |
0.0004693047299
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| solvation energy |
-20.76134897
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| bond stretch-bend energy |
0.6775766605
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| torsion energy |
8.158444126
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| Van del Waals energy |
8.61001805
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Three-dimensionalizing operation
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| converted by |
CONCORD standalone
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| confirmed by |
InChI
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| judged as |
Undefined chiral atoms
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