3DMET: B00094

Universal description

 
Entry B00094
Name Urate; Uric acid
Formula C5H4N4O3
Weight 168.028
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)
CASRN® 69-93-2
COMPOUND C00366
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

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) 124
ASA (A2) 297.188
VSA (A2) 149.473
Density 1.35574
Diameter 6
Dipole (debye) 0
Globularity 0
Potential energy (kcal/mol) -16.9059
   angle bend energy 34.2294
   electrostatic energy -68.4235
   non-bond energy -58.6619
   out-of-plane energy 0
   solvation energy -23.4764
   bond stretch-bend energy 0.970339
   torsion energy 4.51
   Van del Waals energy 9.76168

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry