3DMET: B04740

Universal description

 
Entry B04740
Name Dodecanamide
Formula C12H25NO
Weight 199.194
Canonical SMILES CCCCCCCCCCCC(=O)N
InChI 1/C12H25NO/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H2,13,14)
COMPOUND C13831
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 199.338
LogP(o/w) 3.64
SlogP 3.3926
LogS -4.71521
SMR 6.10384
TPSA (A2) 43.09
Number of rings 0
Number of atoms 39
   Chiral atoms 0
   H-bond acceptor 1
   H-bond donor 1
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 14
Number of bonds 38
   Single bonds 37
   Rotatable single bonds 10
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 237
ASA (A2) 511.889
VSA (A2) 283.425
Density 0.841089
Diameter 12
Dipole (debye) 0
Globularity 0.0188952
Potential energy (kcal/mol) -10.3206
   angle bend energy 2.5688
   electrostatic energy -11.8123
   non-bond energy 1.62385
   out-of-plane energy 7.14592e-05
   solvation energy -8.15908
   bond stretch-bend energy -0.0932492
   torsion energy -15.9202
   Van del Waals energy 13.4362

Three-dimensionalizing operation

converted by CORINA
confirmed by InChI
status Completely same chiraliry