3DMET: B00807

Universal description

 
Entry B00807
Name Sinapoyl aldehyde; Sinapaldehyde
Formula C11H12O4
Weight 208.074
Canonical SMILES COc1cc(/C=C/C=O)cc(OC)c1O
InChI 1/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+
CASRN® 4206-58-0
COMPOUND C05610
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 208.213
LogP(o/w) 2.151
SlogP 1.6215
LogS -1.63562
SMR 5.63088
TPSA (A2) 55.76
Number of rings 1
Number of atoms 27
   Chiral atoms 0
   H-bond acceptor 4
   H-bond donor 1
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 6
    Heavy atoms 15
Number of bonds 27
   Single bonds 19
   Rotatable single bonds 4
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 6
Volume (A3) 201.25
ASA (A2) 427.659
VSA (A2) 236.526
Density 1.0346
Diameter 8
Dipole (debye) 0
Globularity 0.0267625
Potential energy (kcal/mol) 56.3111
   angle bend energy 19.0758
   electrostatic energy -5.44292
   non-bond energy 21.5939
   out-of-plane energy 0.000425998
   solvation energy -13.4604
   bond stretch-bend energy 3.33392
   torsion energy 7.85595
   Van del Waals energy 27.0368

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry