3DMET: B00094

Universal description

 
Entry B00094
Name urate; uric acid
Formula C5H4N4O3
Weight 168.11
Canonical SMILES O=c1[nH]c2[nH]c(=O)[nH]c(=O)c2[nH]1
InChI 1/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
KEGG C00366
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 168.112
LogP(o/w) -1.692
SlogP -1.6923
LogS -0.99599
SMR 3.53678
TPSA (A2) 99.33
Number of rings 2
Number of atoms 16
   Chiral atoms 0
   H-bond acceptor 3
   H-bond donor 4
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 12
Number of bonds 17
   Single bonds 13
   Rotatable single bonds 0
   Double bonds 4
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 125.875
ASA (A2) 306.724
VSA (A2) 150.857
Density 1.33555
Diameter 6
Dipole (debye) 0.511576
Globularity 3.64222e-08
Potential energy (kcal/mol) -25.0069
   angle bend energy 28.9095
   electrostatic energy -65.0772
   non-bond energy -56.7155
   out-of-plane energy 0.000338232
   solvation energy -24.332
   bond stretch-bend energy -3.69843
   torsion energy 4.51019
   Van del Waals energy 8.36171