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)
CASRN® ND
COMPOUND C13831
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by jV)
 

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) 237.125
ASA (A2) 518.195
VSA (A2) 288.313
Density 0.840645
Diameter 12
Dipole (debye) 0.914526
Globularity 0.0188873
Potential energy (kcal/mol) -10.1573
   angle bend energy 2.59449
   electrostatic energy -11.8146
   non-bond energy 1.74625
   out-of-plane energy 2.54982e-05
   solvation energy -8.15509
   bond stretch-bend energy -0.0945733
   torsion energy -15.921
   Van del Waals energy 13.5609

Three-dimensionalizing operation

converted by CORINA
confirmed by InChI
status Completely same chiraliry