3DMET: B00444

Universal description

 
Entry B00444
Name Propane-1,3-diol; 1,3-Propanediol; Trimethylene glycol
Formula C3H8O2
Weight 76.0524
Canonical SMILES OCCCO
InChI 1/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2
CASRN® 504-63-2
COMPOUND C02457
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

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) 81.25
ASA (A2) 246.774
VSA (A2) 110.682
Density 0.936554
Diameter 4
Dipole (debye) 0
Globularity 0.112029
Potential energy (kcal/mol) 3.67242
   angle bend energy 1.94413
   electrostatic energy -0.692389
   non-bond energy 0.953172
   out-of-plane energy 0
   solvation energy -11.3032
   bond stretch-bend energy 0.119403
   torsion energy -1.25218
   Van del Waals energy 1.64556

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry