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3DMET: B00545
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| Entry |
B00545 |
| Name |
N,N-Dimethylformamide; N,N-Dimethylmethanamide; DMF |
| Formula |
C3H7NO |
| Weight |
73.0528 |
| Canonical SMILES |
CN(C)C=O |
| InChI |
1/C3H7NO/c1-4(2)3-5/h3H,1-2H3 |
| CASRN® |
68-12-2 |
| COMPOUND |
C03134 |
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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 |
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) |
81.125
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| ASA (A2) |
235.472
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| VSA (A2) |
110.414
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| Density |
0.901017
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| Diameter |
3
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| Dipole (debye) |
0
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| Globularity |
0.145631
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| Potential energy (kcal/mol) |
5.51514
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| angle bend energy |
4.7679
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| electrostatic energy |
-7.86472
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| non-bond energy |
-3.02959
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| out-of-plane energy |
0
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| solvation energy |
-7.89532
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| bond stretch-bend energy |
0.29138
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| torsion energy |
2.77928
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| Van del Waals energy |
4.83513
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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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