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3DMET: B04740
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| Entry |
B04740 |
| Name |
Dodecanamide |
| Formula |
C12H25NO |
| Weight |
199.194 |
| Canonical SMILES |
CCCCCCCCCCCC(=O)N |
| InChI |
1/C12H25NO/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H2,13,14) |
| COMPOUND |
C13831 |
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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 |
199.338
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| LogP(o/w) |
3.64
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| SlogP |
3.3926
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| LogS |
-4.71521
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| SMR |
6.10384
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| TPSA (A2) |
43.09
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| Number of rings |
0
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| Number of atoms |
39
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| Chiral atoms |
0
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| H-bond acceptor |
1
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| H-bond donor |
1
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| Acidic atoms |
0
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| Basic atoms |
0
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| Aromatic atoms |
0
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| Heavy atoms |
14
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| Number of bonds |
38
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| Single bonds |
37
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| Rotatable single bonds |
10
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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) |
237
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| ASA (A2) |
511.889
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| VSA (A2) |
283.425
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| Density |
0.841089
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| Diameter |
12
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| Dipole (debye) |
0
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| Globularity |
0.0188952
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| Potential energy (kcal/mol) |
-10.3206
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| angle bend energy |
2.5688
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| electrostatic energy |
-11.8123
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| non-bond energy |
1.62385
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| out-of-plane energy |
7.14592e-05
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| solvation energy |
-8.15908
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| bond stretch-bend energy |
-0.0932492
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| torsion energy |
-15.9202
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| Van del Waals energy |
13.4362
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Three-dimensionalizing operation
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| converted by |
CORINA
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| confirmed by |
InChI
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| status |
Completely same chiraliry
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