3DMET: B00224

Universal description

 
Entry B00224
Name N,N-dimethylglycine; dimethylglycine
Formula C4H9NO2
Weight 103.12
Canonical SMILES CN(C)CC(=O)O
InChI 1/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)
KEGG C01026
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 103.121
LogP(o/w) -0.328
SlogP -0.3674
LogS 0.51573
SMR 2.61898
TPSA (A2) 40.54
Number of rings 0
Number of atoms 16
   Chiral atoms 0
   H-bond acceptor 3
   H-bond donor 2
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 7
Number of bonds 15
   Single bonds 14
   Rotatable single bonds 2
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 103.875
ASA (A2) 278.504
VSA (A2) 135.845
Density 0.992741
Diameter 4
Dipole (debye) 0.657823
Globularity 0.128865
Potential energy (kcal/mol) 17.0447
   angle bend energy 3.97274
   electrostatic energy 3.69602
   non-bond energy 11.5652
   out-of-plane energy 0.0124353
   solvation energy -10.641
   bond stretch-bend energy 0.674085
   torsion energy 0.182787
   Van del Waals energy 7.86918