3DMET: B00668

Universal description

 
Entry B00668
Name 3,4-Dihydroxyphenylacetaldehyde; Protocatechuatealdehyde
Formula C8H8O3
Weight 152.047
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
COMPOUND C04043
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

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) 142.5
ASA (A2) 330.089
VSA (A2) 170.042
Density 1.06771
Diameter 7
Dipole (debye) 0
Globularity 0.0751961
Potential energy (kcal/mol) 24.9866
   angle bend energy 4.09512
   electrostatic energy -2.49262
   non-bond energy 14.2119
   out-of-plane energy 0.00604678
   solvation energy -17.0527
   bond stretch-bend energy 1.16196
   torsion energy 2.22152
   Van del Waals energy 16.7045

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry