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3DMET: B00013
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| Entry |
B00013 |
| Name |
L-Lysine; Lysine acid; 2,6-Diaminohexanoic acid |
| Formula |
C6H14N2O2 |
| Weight |
146.105 |
| Canonical SMILES |
*N(*)[C@H]([C@@H](O)[O-])C(*)(*)C(*)(*)C(*)(*)C(*)(*)[NH+](*)* |
| InChI |
1/C3H5NO3/c1-2(4-7)3(5)6/h5,7H,1H3/q-1/b4-2- |
| CASRN® |
56-87-1 |
| COMPOUND |
C00047 |
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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 |
146.19
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| LogP(o/w) |
-0.469
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| SlogP |
-2.5242
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| LogS |
3.34441
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| SMR |
3.45885
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| TPSA (A2) |
93.79
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| Number of rings |
0
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| Number of atoms |
24
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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 |
2
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| Basic atoms |
1
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| Aromatic atoms |
0
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| Heavy atoms |
10
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| Number of bonds |
23
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| Single bonds |
22
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| Rotatable single bonds |
5
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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) |
152.125
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| ASA (A2) |
367.326
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| VSA (A2) |
194.279
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| Density |
0.881551
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| Diameter |
7
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| Dipole (debye) |
0
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| Globularity |
0.0572431
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| Potential energy (kcal/mol) |
62.584
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| angle bend energy |
9.87692
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| electrostatic energy |
-30.3228
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| non-bond energy |
-28.991
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| out-of-plane energy |
0.00385602
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| solvation energy |
-132.89
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| bond stretch-bend energy |
-0.667147
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| torsion energy |
-0.125855
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| Van del Waals energy |
1.33183
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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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