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3DMET: B00545
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Entry |
B00545 |
Name |
N,N-dimethylformamide; N,N-dimethylmethanamide; DMF |
Formula |
C3H7NO |
Weight |
73.094 |
Canonical SMILES |
CN(C)C=O |
InChI |
1/C3H7NO/c1-4(2)3-5/h3H,1-2H3 |
KEGG |
C03134 |
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2D and 3D-structures/descriptors
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2D-Structure |

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3D-structure (visualized by JSmol) |
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2D descriptors
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3D descriptors
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Formal charge |
0
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Weight |
73.095
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LogP(o/w) |
-0.283
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SlogP |
-0.2956
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LogS |
0.4466
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SMR |
1.9751
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TPSA (A2) |
20.31
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Number of rings |
0
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Number of atoms |
12
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Chiral atoms |
0
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H-bond acceptor |
1
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H-bond donor |
0
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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 |
5
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Number of bonds |
11
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Single bonds |
10
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Rotatable single bonds |
1
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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) |
81.25
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ASA (A2) |
235.388
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VSA (A2) |
108.952
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Density |
0.899631
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Diameter |
3
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Dipole (debye) |
0.978026
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Globularity |
0.155708
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Potential energy (kcal/mol) |
-2.3875
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angle bend energy |
0.75613
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electrostatic energy |
-7.13852
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non-bond energy |
-1.67184
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out-of-plane energy |
1.39216e-05
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solvation energy |
-8.19077
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bond stretch-bend energy |
0.141709
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torsion energy |
-1.82001
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Van del Waals energy |
5.46667
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