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3DMET: B04861
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| Entry |
B04861 |
| Name |
D-Xylonate |
| Formula |
C5H10O6 |
| Weight |
166.048 |
| Canonical SMILES |
OC[C@@H](O)[C@H](O)[C@@H](O)C(=O)[OH-] |
| InChI |
1/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-10H,1H2/q-1/t2-,3+,4-/m1/s1 |
| CASRN® |
526-91-0 |
| COMPOUND |
C00502 |
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2D and 3D structures/descriptors
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| 2D Structure |
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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 |
-1
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| Weight |
165.121
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| LogP(o/w) |
-2.497
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| SlogP |
-4.1887
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| LogS |
0.96333
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| SMR |
3.01132
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| TPSA (A2) |
121.05
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| Number of rings |
0
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| Number of atoms |
20
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| Chiral atoms |
3
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| H-bond acceptor |
4
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| H-bond donor |
4
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| Acidic atoms |
2
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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 |
19
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| Single bonds |
18
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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) |
133.875
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| ASA (A2) |
312.615
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| VSA (A2) |
164.394
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| Density |
1.24093
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| Diameter |
6
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| Dipole (debye) |
0
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| Globularity |
0.209829
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| Potential energy (kcal/mol) |
35.4125
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| angle bend energy |
5.70674
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| electrostatic energy |
-5.33015
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| non-bond energy |
12.7323
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| out-of-plane energy |
0.137011
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| solvation energy |
-133.109
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| bond stretch-bend energy |
-0.747829
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| torsion energy |
7.70342
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| Van del Waals energy |
18.0624
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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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| status |
Undefined chiral atoms
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