3DMET: B01594

Universal description

 
Entry B01594
Name 3-cyano-L-alanine; L-3-cyanoalanine; L-β-cyanoalanine
Formula C4H6N2O2
Weight 114.103
Canonical SMILES N[C@@H](CC#N)C(=O)O
InChI 1/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1
KEGG C02512
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 114.104
LogP(o/w) -3.82273
SlogP -0.688016
LogS 0.46297
SMR 2.58412
TPSA (A2) 87.11
Number of rings 0
Number of atoms 14
   Chiral atoms 1
   H-bond acceptor 4
   H-bond donor 3
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 8
Number of bonds 13
   Single bonds 11
   Rotatable single bonds 2
   Double bonds 1
   Triple bonds 1
   Aromatic bonds 0
Volume (A3) 103.75
ASA (A2) 275.415
VSA (A2) 135.029
Density 1.0998
Diameter 5
Dipole (debye) 1.30902
Globularity 0.138668
Potential energy (kcal/mol) 9.91862
   angle bend energy 2.53999
   electrostatic energy 1.01907
   non-bond energy 7.96539
   out-of-plane energy 0.0372085
   solvation energy -20.4544
   bond stretch-bend energy 0.336086
   torsion energy -1.84826
   Van del Waals energy 6.94632