3DMET: B00167

Universal description

 
Entry B00167
Name 4-Hydroxy-3-methoxy-benzaldehyde; Vanillin; Vanillaldehyde; 4-Hydroxy-3-methoxybenzaldehyde
Formula C8H8O3
Weight 152.047
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
CASRN® 121-33-5
COMPOUND C00755
 

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) 1.516
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) 143.625
ASA (A2) 336.727
VSA (A2) 173.696
Density 1.05935
Diameter 6
Dipole (debye) 0
Globularity 0.0472676
Potential energy (kcal/mol) 36.2777
   angle bend energy 6.62923
   electrostatic energy -1.9029
   non-bond energy 16.1503
   out-of-plane energy 8.12691e-05
   solvation energy -10.9863
   bond stretch-bend energy 1.95658
   torsion energy 8.41997
   Van del Waals energy 18.0532

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry