3DMET: B00668

Universal description

 
Entry B00668
Name 3,4-dihydroxyphenylacetaldehyde; protocatechuatealdehyde
Formula C8H8O3
Weight 152.148
Canonical SMILES Oc1ccc(CC=O)cc1O
InChI 1/C8H8O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,4-5,10-11H,3H2
KEGG C04043
 

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) 1.34
SlogP 0.83917
LogS -0.72856
SMR 3.95396
TPSA (A2) 57.53
Number of rings 1
Number of atoms 19
   Chiral atoms 0
   H-bond acceptor 3
   H-bond donor 2
   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) 141.375
ASA (A2) 326.161
VSA (A2) 171.499
Density 1.07621
Diameter 7
Dipole (debye) 0.695619
Globularity 0.0884842
Potential energy (kcal/mol) 24.6616
   angle bend energy 1.93614
   electrostatic energy -0.286584
   non-bond energy 17.454
   out-of-plane energy 0.0136391
   solvation energy -19.7553
   bond stretch-bend energy -0.0924939
   torsion energy 3.81316
   Van del Waals energy 17.7405