3DMET: B00026

Universal description

 
Entry B00026
Name uracil
Formula C4H4N2O2
Weight 112.087
Canonical SMILES O=c1cc[nH]c(=O)[nH]1
InChI 1/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
KEGG C00106
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 112.088
LogP(o/w) -1.09
SlogP -0.6605
LogS -0.41305
SMR 2.58144
TPSA (A2) 58.2
Number of rings 1
Number of atoms 12
   Chiral atoms 0
   H-bond acceptor 2
   H-bond donor 2
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 8
Number of bonds 12
   Single bonds 9
   Rotatable single bonds 0
   Double bonds 3
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 94.25
ASA (A2) 250.454
VSA (A2) 118.547
Density 1.18926
Diameter 4
Dipole (debye) 0.840622
Globularity 3.12245e-08
Potential energy (kcal/mol) -28.1248
   angle bend energy 3.45988
   electrostatic energy -43.1724
   non-bond energy -34.457
   out-of-plane energy 2.11116e-05
   solvation energy -14.6309
   bond stretch-bend energy -0.115332
   torsion energy 2.85802
   Van del Waals energy 8.71535