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3DMET: B00080
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| Entry |
B00080 |
| Name |
HCO3-; Bicarbonate; Hydrogencarbonate; Acid carbonate |
| Formula |
HCO3 |
| Weight |
60.9926 |
| Canonical SMILES |
[O-]C(=O)[OH-] |
| InChI |
1/CH2O3/c2-1(3)4/h2H,(H,3,4)/q-1/p-1 |
| COMPOUND |
C00288 |
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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 |
-2
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| Weight |
60.008
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| LogP(o/w) |
0.185
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| SlogP |
-2.447
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| LogS |
0.22823
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| SMR |
0.5396
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| TPSA (A2) |
63.19
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| Number of rings |
0
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| Number of atoms |
4
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| Chiral atoms |
0
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| H-bond acceptor |
0
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| H-bond donor |
0
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| Acidic atoms |
3
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| Basic atoms |
0
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| Aromatic atoms |
0
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| Heavy atoms |
4
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| Number of bonds |
3
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| Single bonds |
2
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| Rotatable single bonds |
0
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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) |
41
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| ASA (A2) |
171.825
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| VSA (A2) |
63.7517
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| Density |
1.4882
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| Diameter |
2
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| Dipole (debye) |
0
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| Globularity |
0
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| Potential energy (kcal/mol) |
-46.635
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| angle bend energy |
11.933
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| electrostatic energy |
-58.9615
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| non-bond energy |
-58.9801
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| out-of-plane energy |
0
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| solvation energy |
-336.268
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| bond stretch-bend energy |
-3.13454
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| torsion energy |
-1.85284e-20
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| Van del Waals energy |
-0.0186738
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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 |
Completely same chiraliry
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