3DMET: B00139

Universal description

 
Entry B00139
Name guanidinoacetate; guanidinoacetic acid; glycocyamine; N-amidinoglycine; guanidoacetic acid
Formula C3H7N3O2
Weight 117.106
Canonical SMILES NC(=N)NCC(=O)O
InChI 1/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)
KEGG C00581
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 117.108
LogP(o/w) -0.887
SlogP -1.44593
LogS 0.09308
SMR 2.75526
TPSA (A2) 99.2
Number of rings 0
Number of atoms 15
   Chiral atoms 0
   H-bond acceptor 3
   H-bond donor 5
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 8
Number of bonds 14
   Single bonds 12
   Rotatable single bonds 2
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 102.875
ASA (A2) 281.916
VSA (A2) 135.135
Density 1.13835
Diameter 5
Dipole (debye) 1.20072
Globularity 0.0246869
Potential energy (kcal/mol) -42.6962
   angle bend energy 7.70836
   electrostatic energy -58.1639
   non-bond energy -54.0324
   out-of-plane energy 0.000149189
   solvation energy -22.5856
   bond stretch-bend energy -0.0826778
   torsion energy 3.00171
   Van del Waals energy 4.13155