3DMET: B04638

Universal description

 
Entry B04638
Name 5-aminopentanal
Formula C5H11NO
Weight 101.148
Canonical SMILES NCCCCC=O
InChI 1/C5H11NO/c6-4-2-1-3-5-7/h5H,1-4,6H2
KEGG C12455
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 101.149
LogP(o/w) 0.101
SlogP 0.3143
LogS 0.40009
SMR 2.89694
TPSA (A2) 43.09
Number of rings 0
Number of atoms 18
   Chiral atoms 0
   H-bond acceptor 2
   H-bond donor 1
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 7
Number of bonds 17
   Single bonds 16
   Rotatable single bonds 4
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 115.25
ASA (A2) 301.155
VSA (A2) 148.517
Density 0.877649
Diameter 6
Dipole (debye) 0.628877
Globularity 0.0707754
Potential energy (kcal/mol) -3.45292
   angle bend energy 1.10174
   electrostatic energy -0.131667
   non-bond energy 5.15696
   out-of-plane energy 5.90716e-05
   solvation energy -11.9046
   bond stretch-bend energy -0.039007
   torsion energy -10.1829
   Van del Waals energy 5.28863