3DMET: B00444

Universal description

 
Entry B00444
Name propane-1,3-diol; 1,3-propanediol; trimethylene glycol
Formula C3H8O2
Weight 76.0942
Canonical SMILES OCCCO
InChI 1/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2
KEGG C02457
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 76.095
LogP(o/w) -0.656
SlogP -0.6389
LogS 0.61277
SMR 1.87886
TPSA (A2) 40.46
Number of rings 0
Number of atoms 13
   Chiral atoms 0
   H-bond acceptor 2
   H-bond donor 2
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 5
Number of bonds 12
   Single bonds 12
   Rotatable single bonds 2
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 80.875
ASA (A2) 239.678
VSA (A2) 108.8
Density 0.940896
Diameter 4
Dipole (debye) 0.0375323
Globularity 0.161719
Potential energy (kcal/mol) 0.751298
   angle bend energy 0.527608
   electrostatic energy -0.813002
   non-bond energy 1.65962
   out-of-plane energy 0
   solvation energy -11.2281
   bond stretch-bend energy 0.0414699
   torsion energy -1.58262
   Van del Waals energy 2.47262