3DMET: B01050

Universal description

 
Entry B01050
Name diethanolamine
Formula C4H11NO2
Weight 105.136
Canonical SMILES OCCNCCO
InChI 1/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2
KEGG C06772
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 105.137
LogP(o/w) -1.489
SlogP -1.4394
LogS 1.0476
SMR 2.70413
TPSA (A2) 52.49
Number of rings 0
Number of atoms 18
   Chiral atoms 0
   H-bond acceptor 3
   H-bond donor 3
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 7
Number of bonds 17
   Single bonds 17
   Rotatable single bonds 4
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 109.875
ASA (A2) 297.972
VSA (A2) 145.912
Density 0.956878
Diameter 6
Dipole (debye) 0.327471
Globularity 0.0789808
Potential energy (kcal/mol) 15.0486
   angle bend energy 1.21455
   electrostatic energy 16.4487
   non-bond energy 21.4584
   out-of-plane energy 0
   solvation energy -14.0362
   bond stretch-bend energy 0.187663
   torsion energy -8.2904
   Van del Waals energy 5.00977