3DMET: B01049

Universal description

 
Entry B01049
Name Triethanolamine; Trolamine
Formula C6H15NO3
Weight 149.105
Canonical SMILES OCC[NH+](CCO)CCO
InChI 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2/p+1
CASRN® 102-71-6
COMPOUND C06771
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 1
Weight 150.198
LogP(o/w) -1.915
SlogP -3.1518
LogS 1.14358
SMR 3.68211
TPSA (A2) 65.13
Number of rings 0
Number of atoms 26
   Chiral atoms 0
   H-bond acceptor 3
   H-bond donor 3
   Acidic atoms 0
   Basic atoms 1
   Aromatic atoms 0
    Heavy atoms 10
Number of bonds 25
   Single bonds 25
   Rotatable single bonds 6
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 155.125
ASA (A2) 367.415
VSA (A2) 194.577
Density 0.96174
Diameter 6
Dipole (debye) 0
Globularity 0.105992
Potential energy (kcal/mol) 47.9842
   angle bend energy 11.9195
   electrostatic energy 22.2383
   non-bond energy 32.4034
   out-of-plane energy 0
   solvation energy -71.214
   bond stretch-bend energy 0.892725
   torsion energy -0.402142
   Van del Waals energy 10.165

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry