3DMET: B00251

Universal description

 
Entry B00251
Name 3-Carboxy-cis,cis-muconate; beta-Carboxy-cis,cis-muconate; cis,cis-Butadiene-1,2,4-tricarboxylate
Formula C7H6O6
Weight 186.016
Canonical SMILES [OH-]C(=O)/C=C\C(=C/C(=O)[OH-])\C(=O)[OH-]
InChI 1/C7H6O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h1-3,8,10,12H/q-3/b2-1-,4-3+
CASRN® 1116-26-3
COMPOUND C01163
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge -3
Weight 183.095
LogP(o/w) 0.374
SlogP -4.2813
LogS -1.38064
SMR 3.2244
TPSA (A2) 120.39
Number of rings 0
Number of atoms 16
   Chiral atoms 0
   H-bond acceptor 0
   H-bond donor 0
   Acidic atoms 6
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 13
Number of bonds 15
   Single bonds 10
   Rotatable single bonds 4
   Double bonds 5
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 149.25
ASA (A2) 347.858
VSA (A2) 182.723
Density 1.24703
Diameter 7
Dipole (debye) 0
Globularity 0.219536
Potential energy (kcal/mol) -10.2817
   angle bend energy 22.1972
   electrostatic energy -73.7419
   non-bond energy -53.6571
   out-of-plane energy 0.00314566
   solvation energy -552.306
   bond stretch-bend energy -3.40268
   torsion energy 7.05245
   Van del Waals energy 20.0848

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry