3DMET: B01270

Universal description

 
Entry B01270
Name allantoate; allantoic acid
Formula C4H8N4O4
Weight 176.13
Canonical SMILES NC(=O)NC(NC(=O)N)C(=O)O
InChI 1/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)
KEGG C00499
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 176.132
LogP(o/w) -2.925
SlogP -2.2663
LogS 0.29333
SMR 3.6862
TPSA (A2) 147.54
Number of rings 0
Number of atoms 20
   Chiral atoms 0
   H-bond acceptor 4
   H-bond donor 6
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 12
Number of bonds 19
   Single bonds 16
   Rotatable single bonds 3
   Double bonds 3
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 139.125
ASA (A2) 346.977
VSA (A2) 184.095
Density 1.266
Diameter 6
Dipole (debye) 2.08406
Globularity 0.130362
Potential energy (kcal/mol) -64.69
   angle bend energy 6.54807
   electrostatic energy -87.2754
   non-bond energy -81.3997
   out-of-plane energy 0.0613033
   solvation energy -36.2745
   bond stretch-bend energy 0.485461
   torsion energy 8.51711
   Van del Waals energy 5.87569