3DMET: B00477

Universal description

 
Entry B00477
Name 6-methylsalicylate; 6-methylsalicylic acid; 2-hydroxy-6-methylbenzoic acid; 6-methyl-2-hydroxybenzenecarboxylate
Formula C8H8O3
Weight 152.148
Canonical SMILES Cc1cccc(O)c1C(=O)O
InChI 1/C8H8O3/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,9H,1H3,(H,10,11)
KEGG C02657
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 152.149
LogP(o/w) 1.569
SlogP 1.39882
LogS -1.46625
SMR 3.98031
TPSA (A2) 57.53
Number of rings 1
Number of atoms 19
   Chiral atoms 0
   H-bond acceptor 3
   H-bond donor 3
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 6
    Heavy atoms 11
Number of bonds 19
   Single bonds 12
   Rotatable single bonds 1
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 6
Volume (A3) 141.5
ASA (A2) 315.688
VSA (A2) 161.274
Density 1.07526
Diameter 5
Dipole (debye) 0.0902778
Globularity 0.023953
Potential energy (kcal/mol) 17.4782
   angle bend energy 6.42031
   electrostatic energy -22.4798
   non-bond energy 6.20158
   out-of-plane energy 4.76236e-05
   solvation energy -9.44664
   bond stretch-bend energy 0.705003
   torsion energy 1.49233
   Van del Waals energy 28.6813