3DMET: B00969

Universal description

 
Entry B00969
Name biuret
Formula C2H5N3O2
Weight 103.08
Canonical SMILES NC(=O)NC(=O)N
InChI 1/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)
KEGG C06555
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 103.081
LogP(o/w) -1.904
SlogP -1.2666
LogS -0.04484
SMR 2.23025
TPSA (A2) 98.21
Number of rings 0
Number of atoms 12
   Chiral atoms 0
   H-bond acceptor 2
   H-bond donor 3
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 7
Number of bonds 11
   Single bonds 9
   Rotatable single bonds 0
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 84.375
ASA (A2) 246.754
VSA (A2) 113.359
Density 1.2217
Diameter 4
Dipole (debye) 0.983076
Globularity 0.0700323
Potential energy (kcal/mol) -50.582
   angle bend energy 6.37012
   electrostatic energy -70.9082
   non-bond energy -67.0829
   out-of-plane energy 0.190059
   solvation energy -20.0324
   bond stretch-bend energy -0.338079
   torsion energy 10.0581
   Van del Waals energy 3.82528