3DMET: B00139

Universal description

 
Entry B00139
Name Guanidinoacetate; Guanidinoacetic acid; Glycocyamine; N-Amidinoglycine; Guanidoacetic acid
Formula C3H7N3O2
Weight 117.054
Canonical SMILES NC(=[NH+]CC(=O)[OH-])N
InChI 1/C3H7N3O2/c4-3(5)6-1-2(7)8/h7H,1H2,(H4,4,5,6)/q-1/p+1
CASRN® 352-97-6
COMPOUND C00581
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 117.108
LogP(o/w) -0.631
SlogP -4.9097
LogS -0.14298
SMR 2.42185
TPSA (A2) 106.14
Number of rings 0
Number of atoms 15
   Chiral atoms 0
   H-bond acceptor 0
   H-bond donor 0
   Acidic atoms 2
   Basic atoms 3
   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) 100
ASA (A2) 283.959
VSA (A2) 136.852
Density 1.17108
Diameter 5
Dipole (debye) 0
Globularity 0.0215332
Potential energy (kcal/mol) -51.3866
   angle bend energy 6.09954
   electrostatic energy -74.3101
   non-bond energy -68.3158
   out-of-plane energy 0
   solvation energy -106.999
   bond stretch-bend energy -1.49393
   torsion energy -1.94917
   Van del Waals energy 5.99421

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry