3DMET: B00176

Universal description

 
Entry B00176
Name ethylamine
Formula C2H7N
Weight 45.084
Canonical SMILES CCN
InChI 1/C2H7N/c1-2-3/h2-3H2,1H3
KEGG C00797
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 45.085
LogP(o/w) -0.285
SlogP -0.035
LogS 0.39089
SMR 1.47284
TPSA (A2) 26.02
Number of rings 0
Number of atoms 10
   Chiral atoms 0
   H-bond acceptor 1
   H-bond donor 1
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 3
Number of bonds 9
   Single bonds 9
   Rotatable single bonds 0
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 60.625
ASA (A2) 205.545
VSA (A2) 85.2099
Density 0.74367
Diameter 2
Dipole (debye) 0.394493
Globularity 0.203111
Potential energy (kcal/mol) -6.15009
   angle bend energy 0.174702
   electrostatic energy -6.21725e-15
   non-bond energy 1.27452
   out-of-plane energy 0
   solvation energy -5.06452
   bond stretch-bend energy 0.00521319
   torsion energy -7.65246
   Van del Waals energy 1.27452