3DMET: B00313

Universal description

 
Entry B00313
Name o-cresol; 2-hydroxytoluene; o-methylphenol
Formula C7H8O
Weight 108.139
Canonical SMILES Cc1ccccc1O
InChI 1/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3
KEGG C01542
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 108.14
LogP(o/w) 1.894
SlogP 1.70062
LogS -1.1834
SMR 3.28438
TPSA (A2) 20.23
Number of rings 1
Number of atoms 16
   Chiral atoms 0
   H-bond acceptor 1
   H-bond donor 1
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 6
    Heavy atoms 8
Number of bonds 16
   Single bonds 10
   Rotatable single bonds 0
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 6
Volume (A3) 118.125
ASA (A2) 284.85
VSA (A2) 136.936
Density 0.915471
Diameter 4
Dipole (debye) 0.463637
Globularity 0.0289661
Potential energy (kcal/mol) 16.4332
   angle bend energy 1.42908
   electrostatic energy -2.47497
   non-bond energy 13.6908
   out-of-plane energy 8.05835e-06
   solvation energy -7.51976
   bond stretch-bend energy -0.010311
   torsion energy -0.0965952
   Van del Waals energy 16.1658