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3DMET: B01268
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| Entry |
B01268 |
| Name |
(R)-Malate; D-Malate; D-Malic acid |
| Formula |
C4H6O5 |
| Weight |
134.021 |
| Canonical SMILES |
O[C@H](CC(=O)[OH-])C(=O)[OH-] |
| InChI |
1/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5-6,8H,1H2/q-2/t2-/m1/s1 |
| CASRN® |
636-61-3 |
| COMPOUND |
C00497 |
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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 |
132.071
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| LogP(o/w) |
-0.943
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| SlogP |
-3.7628
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| LogS |
0.2175
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| SMR |
2.06378
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| TPSA (A2) |
100.49
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| Number of rings |
0
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| Number of atoms |
13
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| Chiral atoms |
1
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| H-bond acceptor |
1
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| H-bond donor |
1
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| Acidic atoms |
4
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| Basic atoms |
0
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| Aromatic atoms |
0
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| Heavy atoms |
9
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| Number of bonds |
12
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| Single bonds |
10
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| Rotatable single bonds |
3
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| Double bonds |
2
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
105.125
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| ASA (A2) |
287.656
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| VSA (A2) |
139.557
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| Density |
1.2755
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| Diameter |
5
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| Dipole (debye) |
0
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| Globularity |
0.0778096
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| Potential energy (kcal/mol) |
-10.5213
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| angle bend energy |
13.3831
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| electrostatic energy |
-39.1967
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| non-bond energy |
-32.8099
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| out-of-plane energy |
0.00567513
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| solvation energy |
-295.298
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| bond stretch-bend energy |
-3.05917
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| torsion energy |
0.276053
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| Van del Waals energy |
6.38678
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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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