3DMET: B02674

Universal description

 
Entry B02674
Name encecalin; 1-(7-methoxy-2,2-dimethyl-2H-1-benzopyran-6-yl)ethanone
Formula C14H16O3
Weight 232.277
Canonical SMILES COc1cc2OC(C)(C)C=Cc2cc1C(=O)C
InChI 1/C14H16O3/c1-9(15)11-7-10-5-6-14(2,3)17-12(10)8-13(11)16-4/h5-8H,1-4H3
KEGG C09005
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 232.279
LogP(o/w) 3.074
SlogP 3.082
LogS -3.08055
SMR 6.67395
TPSA (A2) 35.53
Number of rings 2
Number of atoms 33
   Chiral atoms 0
   H-bond acceptor 3
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 6
    Heavy atoms 17
Number of bonds 34
   Single bonds 26
   Rotatable single bonds 2
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 6
Volume (A3) 235.375
ASA (A2) 467.602
VSA (A2) 268.49
Density 0.986847
Diameter 8
Dipole (debye) 1.04938
Globularity 0.0894961
Potential energy (kcal/mol) 63.3758
   angle bend energy 11.6819
   electrostatic energy 1.40847
   non-bond energy 34.9633
   out-of-plane energy 0.10079
   solvation energy -6.23381
   bond stretch-bend energy 0.576763
   torsion energy 13.4119
   Van del Waals energy 33.5548