3DMET: B00534

Universal description

 
Entry B00534
Name 3-Guanidinopropanoate
Formula C4H9N3O2
Weight 131.07
Canonical SMILES NC(=[NH+]CCC(=O)[OH-])N
InChI 1/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h8H,1-2H2,(H4,5,6,7)/q-1/p+1
COMPOUND C03065
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 131.135
LogP(o/w) -0.543
SlogP -4.5196
LogS -0.0249
SMR 2.88355
TPSA (A2) 106.14
Number of rings 0
Number of atoms 18
   Chiral atoms 0
   H-bond acceptor 0
   H-bond donor 0
   Acidic atoms 2
   Basic atoms 3
   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) 120.375
ASA (A2) 313.636
VSA (A2) 156.801
Density 1.08939
Diameter 6
Dipole (debye) 0
Globularity 0.0270352
Potential energy (kcal/mol) -78.4565
   angle bend energy 6.75826
   electrostatic energy -103.199
   non-bond energy -95.9482
   out-of-plane energy 0
   solvation energy -119.399
   bond stretch-bend energy -1.64497
   torsion energy -2.442
   Van del Waals energy 7.25126

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry