3DMET: B00534

Universal description

 
Entry B00534
Name 3-guanidinopropanoate; guanidinopropionic acid
Formula C4H9N3O2
Weight 131.133
Canonical SMILES NC(=N)NCCC(=O)O
InChI 1/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)
KEGG C03065
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 131.135
LogP(o/w) -0.799
SlogP -1.05583
LogS 0.21116
SMR 3.21696
TPSA (A2) 99.2
Number of rings 0
Number of atoms 18
   Chiral atoms 0
   H-bond acceptor 3
   H-bond donor 5
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 9
Number of bonds 17
   Single bonds 15
   Rotatable single bonds 3
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 120.875
ASA (A2) 309.706
VSA (A2) 155.685
Density 1.08488
Diameter 6
Dipole (debye) 0.599949
Globularity 0.0303817
Potential energy (kcal/mol) -59.8437
   angle bend energy 8.09711
   electrostatic energy -76.3366
   non-bond energy -70.791
   out-of-plane energy 0.000150846
   solvation energy -23.5985
   bond stretch-bend energy 0.127399
   torsion energy 2.06696
   Van del Waals energy 5.54559