3DMET: B01190

Universal description

 
Entry B01190
Name sarcosine; N-methylglycine
Formula C3H7NO2
Weight 89.093
Canonical SMILES CNCC(=O)O
InChI 1/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)
KEGG C00213
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 89.094
LogP(o/w) -0.596
SlogP -0.7096
LogS 0.64668
SMR 2.15625
TPSA (A2) 49.33
Number of rings 0
Number of atoms 13
   Chiral atoms 0
   H-bond acceptor 3
   H-bond donor 3
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 6
Number of bonds 12
   Single bonds 11
   Rotatable single bonds 2
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 86.625
ASA (A2) 252.047
VSA (A2) 116.464
Density 1.0285
Diameter 4
Dipole (debye) 0.533078
Globularity 0.0781362
Potential energy (kcal/mol) 10.077
   angle bend energy 2.35626
   electrostatic energy 2.72013
   non-bond energy 6.95643
   out-of-plane energy 0.116078
   solvation energy -10.708
   bond stretch-bend energy 0.298772
   torsion energy 0.0270444
   Van del Waals energy 4.2363