3DMET: B00167

Universal description

 
Entry B00167
Name 4-hydroxy-3-methoxy-benzaldehyde; vanillin; vanillaldehyde; 4-hydroxy-3-methoxybenzaldehyde
Formula C8H8O3
Weight 152.148
Canonical SMILES COc1cc(C=O)ccc1O
InChI 1/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
KEGG C00755
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 152.149
LogP(o/w) 1.516
SlogP 1.2133
LogS -1.07942
SMR 4.00463
TPSA (A2) 46.53
Number of rings 1
Number of atoms 19
   Chiral atoms 0
   H-bond acceptor 3
   H-bond donor 1
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 6
    Heavy atoms 11
Number of bonds 19
   Single bonds 12
   Rotatable single bonds 2
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 6
Volume (A3) 143.875
ASA (A2) 330.146
VSA (A2) 167.822
Density 1.05751
Diameter 6
Dipole (debye) 1.20258
Globularity 0.0188938
Potential energy (kcal/mol) 29.7294
   angle bend energy 7.87019
   electrostatic energy -3.07697
   non-bond energy 20.1645
   out-of-plane energy 4.59728e-05
   solvation energy -11.0503
   bond stretch-bend energy 0.279353
   torsion energy 0.00105532
   Van del Waals energy 23.2415