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3DMET: B00227
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| Entry |
B00227 |
| Name |
N-Acetyl-L-aspartate |
| Formula |
C6H9NO5 |
| Weight |
175.048 |
| Canonical SMILES |
*C(*)([C@H](NC(=O)C)C(=O)[OH-])C(=O)[OH-] |
| InChI |
1/C10H16N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9-11,13H,2-3,6H2,1H3/p+1/t9-,10?/m1/s1 |
| COMPOUND |
C01042 |
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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 |
173.124
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| LogP(o/w) |
-0.996
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| SlogP |
-3.619
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| LogS |
0.12337
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| SMR |
3.22357
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| TPSA (A2) |
109.36
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| Number of rings |
0
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| Number of atoms |
19
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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 |
12
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| Number of bonds |
18
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| Single bonds |
15
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| Rotatable single bonds |
4
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| Double bonds |
3
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
147.625
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| ASA (A2) |
354.539
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| VSA (A2) |
186.588
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| Density |
1.17274
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| Diameter |
6
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| Dipole (debye) |
0
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| Globularity |
0.110724
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| Potential energy (kcal/mol) |
23.9398
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| angle bend energy |
14.1246
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| electrostatic energy |
-25.2595
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| non-bond energy |
-17.0283
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| out-of-plane energy |
0.056243
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| solvation energy |
-312.242
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| bond stretch-bend energy |
-2.58182
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| torsion energy |
5.90656
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| Van del Waals energy |
8.23118
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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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