3DMET: B01049

Universal description

 
Entry B01049
Name triethanolamine; trolamine
Formula C6H15NO3
Weight 149.188
Canonical SMILES OCCN(CCO)CCO
InChI 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2
KEGG C06771
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 149.19
LogP(o/w) -1.915
SlogP -1.7347
LogS 1.11919
SMR 3.76974
TPSA (A2) 63.93
Number of rings 0
Number of atoms 25
   Chiral atoms 0
   H-bond acceptor 4
   H-bond donor 3
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 10
Number of bonds 24
   Single bonds 24
   Rotatable single bonds 6
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 150.5
ASA (A2) 353.504
VSA (A2) 192.482
Density 0.991296
Diameter 6
Dipole (debye) 0.49198
Globularity 0.148824
Potential energy (kcal/mol) 34.3425
   angle bend energy 4.03901
   electrostatic energy 22.2721
   non-bond energy 33.9117
   out-of-plane energy 0
   solvation energy -17.2396
   bond stretch-bend energy 0.826995
   torsion energy -5.72049
   Van del Waals energy 11.6397