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3DMET: B04848
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| Entry |
B04848 |
| Name |
Xylitol |
| Formula |
C5H12O5 |
| Weight |
152.068 |
| Canonical SMILES |
OC[C@H](O)[C@@H](O)[C@H](O)CO |
| InChI |
1/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+ |
| CASRN® |
87-99-0 |
| COMPOUND |
C00379 |
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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 |
0
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| Weight |
152.146
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| LogP(o/w) |
-2.817
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| SlogP |
-2.9463
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| LogS |
1.42216
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| SMR |
3.2192
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| TPSA (A2) |
101.15
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| Number of rings |
0
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| Number of atoms |
22
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| Chiral atoms |
2
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| H-bond acceptor |
5
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| H-bond donor |
5
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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 |
10
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| Number of bonds |
21
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| Single bonds |
21
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| Rotatable single bonds |
4
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| Double bonds |
0
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
134.375
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| ASA (A2) |
318.564
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| VSA (A2) |
169.608
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| Density |
1.13225
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| Diameter |
6
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| Dipole (debye) |
0
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| Globularity |
0.139941
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| Potential energy (kcal/mol) |
34.1862
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| angle bend energy |
1.09178
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| electrostatic energy |
9.19626
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| non-bond energy |
22.022
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| out-of-plane energy |
0
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| solvation energy |
-17.8258
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| bond stretch-bend energy |
0.209687
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| torsion energy |
9.19998
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| Van del Waals energy |
12.8257
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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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