3DMET: B00943

Universal description

 
Entry B00943
Name terephthalate; terephthalic acid; 1,4-benzenedicarboxylic acid
Formula C8H6O4
Weight 166.131
Canonical SMILES OC(=O)c1ccc(cc1)C(=O)O
InChI 1/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
KEGG C06337
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 166.132
LogP(o/w) 1.26
SlogP 1.083
LogS -1.32368
SMR 4.03606
TPSA (A2) 74.6
Number of rings 1
Number of atoms 18
   Chiral atoms 0
   H-bond acceptor 4
   H-bond donor 4
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 6
    Heavy atoms 12
Number of bonds 18
   Single bonds 10
   Rotatable single bonds 2
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 6
Volume (A3) 141.125
ASA (A2) 326.222
VSA (A2) 167.898
Density 1.1772
Diameter 7
Dipole (debye) 0.636115
Globularity 8.93137e-08
Potential energy (kcal/mol) 18.8076
   angle bend energy 8.31119
   electrostatic energy -16.8968
   non-bond energy 4.65684
   out-of-plane energy 5.61958e-05
   solvation energy -11.6662
   bond stretch-bend energy 0.60566
   torsion energy 3.20813
   Van del Waals energy 21.5537