3DMET: B04745

Universal description

 
Entry B04745
Name Octadecanamide; Stearamide; Stearic acid amide
Formula C18H37NO
Weight 283.288
Canonical SMILES CCCCCCCCCCCCCCCCCC(=O)N
InChI 1/C18H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H2,19,20)
CASRN® ND
COMPOUND C13846
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by jV)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 283.5
LogP(o/w) 6.292
SlogP 5.7332
LogS -7.80653
SMR 8.87404
TPSA (A2) 43.09
Number of rings 0
Number of atoms 57
   Chiral atoms 0
   H-bond acceptor 1
   H-bond donor 1
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 20
Number of bonds 56
   Single bonds 55
   Rotatable single bonds 16
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 346.375
ASA (A2) 695.656
VSA (A2) 405.883
Density 0.818477
Diameter 18
Dipole (debye) 0.914911
Globularity 0.00951816
Potential energy (kcal/mol) -11.2735
   angle bend energy 3.477
   electrostatic energy -11.8133
   non-bond energy 8.93541
   out-of-plane energy 3.34956e-05
   solvation energy -6.61732
   bond stretch-bend energy -0.18843
   torsion energy -25.8989
   Van del Waals energy 20.7487

Three-dimensionalizing operation

converted by CORINA
confirmed by InChI
status Completely same chiraliry