3DMET: B00883

Universal description

 
Entry B00883
Name propane-1-ol; propanol; 1-propanol; propan-1-ol; propyl alcohol; 1-hydroxypropane; ethylcarbinol; n-propanol; n-propyl alcohol; optal; osmosol extra; UN 1274
Formula C3H8O
Weight 60.0952
Canonical SMILES CCCO
InChI 1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3
KEGG C05979
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 60.096
LogP(o/w) 0.551
SlogP 0.3887
LogS 0.08302
SMR 1.73768
TPSA (A2) 20.23
Number of rings 0
Number of atoms 12
   Chiral atoms 0
   H-bond acceptor 1
   H-bond donor 1
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 4
Number of bonds 11
   Single bonds 11
   Rotatable single bonds 1
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 72.375
ASA (A2) 227.991
VSA (A2) 100.709
Density 0.830342
Diameter 3
Dipole (debye) 0.465404
Globularity 0.191843
Potential energy (kcal/mol) -1.63806
   angle bend energy 0.346159
   electrostatic energy 3.55271e-15
   non-bond energy 1.92369
   out-of-plane energy 0
   solvation energy -5.20636
   bond stretch-bend energy 0.0234267
   torsion energy -4.03917
   Van del Waals energy 1.92369