3DMET: B00251

Universal description

 
Entry B00251
Name 3-carboxy-cis,cis-muconate; β-carboxy-cis,cis-muconate; cis,cis-butadiene-1,2,4-tricarboxylate
Formula C7H6O6
Weight 186.118
Canonical SMILES OC(=O)/C=C\C(=C/C(=O)O)\C(=O)O
InChI 1/C7H6O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h1-3H,(H,8,9)(H,10,11)(H,12,13)/b2-1-,4-3+
KEGG C01163
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 186.119
LogP(o/w) 0.011
SlogP -0.2772
LogS -0.59929
SMR 4.01304
TPSA (A2) 111.9
Number of rings 0
Number of atoms 19
   Chiral atoms 0
   H-bond acceptor 6
   H-bond donor 6
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 13
Number of bonds 18
   Single bonds 13
   Rotatable single bonds 4
   Double bonds 5
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 147.875
ASA (A2) 341.876
VSA (A2) 178.433
Density 1.25862
Diameter 7
Dipole (debye) 1.16014
Globularity 0.287128
Potential energy (kcal/mol) -9.08523
   angle bend energy 9.67769
   electrostatic energy -59.1522
   non-bond energy -39.5609
   out-of-plane energy 0.258167
   solvation energy -21.2453
   bond stretch-bend energy 0.372515
   torsion energy 19.216
   Van del Waals energy 19.5914