3DMET: B00545

Universal description

 
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
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 73.095
LogP(o/w) -0.283
SlogP -0.2956
LogS 0.4466
SMR 1.9751
TPSA (A2) 20.31
Number of rings 0
Number of atoms 12
   Chiral atoms 0
   H-bond acceptor 1
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 5
Number of bonds 11
   Single bonds 10
   Rotatable single bonds 1
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 81.25
ASA (A2) 235.388
VSA (A2) 108.952
Density 0.899631
Diameter 3
Dipole (debye) 0.978026
Globularity 0.155708
Potential energy (kcal/mol) -2.3875
   angle bend energy 0.75613
   electrostatic energy -7.13852
   non-bond energy -1.67184
   out-of-plane energy 1.39216e-05
   solvation energy -8.19077
   bond stretch-bend energy 0.141709
   torsion energy -1.82001
   Van del Waals energy 5.46667