3DMET: B04323

Universal description

 
Entry B04323
Name apocynin; acetovanillone
Formula C9H10O3
Weight 166.175
Canonical SMILES COc1cc(ccc1O)C(=O)C
InChI 1/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3
KEGG C11380
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 166.176
LogP(o/w) 1.442
SlogP 1.6034
LogS -1.38558
SMR 4.46633
TPSA (A2) 46.53
Number of rings 1
Number of atoms 22
   Chiral atoms 0
   H-bond acceptor 3
   H-bond donor 1
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 6
    Heavy atoms 12
Number of bonds 22
   Single bonds 15
   Rotatable single bonds 2
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 6
Volume (A3) 162.25
ASA (A2) 361.723
VSA (A2) 189.953
Density 1.0242
Diameter 6
Dipole (debye) 0.181558
Globularity 0.0234686
Potential energy (kcal/mol) 33.281
   angle bend energy 8.80306
   electrostatic energy -3.93566
   non-bond energy 22.3812
   out-of-plane energy 1.37246e-05
   solvation energy -8.87287
   bond stretch-bend energy 0.425309
   torsion energy -0.246034
   Van del Waals energy 26.3168