3DMET: B01050

Universal description

 
Entry B01050
Name Diethanolamine
Formula C4H11NO2
Weight 105.079
Canonical SMILES OCC[NH2+]CCO
InChI 1/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2/p+1
CASRN® 111-42-2
COMPOUND C06772
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 1
Weight 106.145
LogP(o/w) -1.489
SlogP -2.4656
LogS 1.07199
SMR 2.5831
TPSA (A2) 57.07
Number of rings 0
Number of atoms 19
   Chiral atoms 0
   H-bond acceptor 2
   H-bond donor 2
   Acidic atoms 0
   Basic atoms 1
   Aromatic atoms 0
    Heavy atoms 7
Number of bonds 18
   Single bonds 18
   Rotatable single bonds 4
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 111.25
ASA (A2) 307.516
VSA (A2) 148.971
Density 0.945052
Diameter 6
Dipole (debye) 0
Globularity 0.0648551
Potential energy (kcal/mol) 24.4798
   angle bend energy 4.28954
   electrostatic energy 14.4479
   non-bond energy 17.5635
   out-of-plane energy 0
   solvation energy -74.2451
   bond stretch-bend energy 0.243479
   torsion energy -0.806155
   Van del Waals energy 3.11555

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry