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3DMET: B04871
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| Entry |
B04871 |
| Name |
L-Arabinonate |
| 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+/m0/s1 |
| CASRN® |
608-53-7 |
| COMPOUND |
C00545 |
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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) |
133.75
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| ASA (A2) |
318.259
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| VSA (A2) |
165.112
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| Density |
1.24209
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| Diameter |
6
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| Dipole (debye) |
0
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| Globularity |
0.163809
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| Potential energy (kcal/mol) |
34.0061
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| angle bend energy |
12.2908
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| electrostatic energy |
-21.2522
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| non-bond energy |
2.30598
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| out-of-plane energy |
0.026477
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| solvation energy |
-149.53
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| bond stretch-bend energy |
-4.34228
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| torsion energy |
9.91729
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| Van del Waals energy |
23.5582
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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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