 |
3DMET: B00926
|
 |
|
|
|
| |
| Entry |
B00926 |
| Name |
3,4-Dihydroxystyrene |
| Formula |
C8H8O2 |
| Weight |
136.0524 |
| Canonical SMILES |
Oc1ccc(C=C)cc1O |
| InChI |
1/C8H8O2/c1-2-6-3-4-7(9)8(10)5-6/h2-5,9-10H,1H2 |
|
| |
|
2D and 3D structures/descriptors
|
|
| |
|
|
| 3D structure (visualized by Jmol) |
|
|
|
| |
|
2D descriptors
|
3D descriptors
|
| Formal charge |
0
|
| Weight |
136.1499966
|
| LogP(o/w) |
2.159
|
| SlogP |
1.7408
|
| LogS |
-1.75767
|
| SMR |
3.98626
|
| TPSA (A2) |
40.46
|
| Number of rings |
1
|
| Number of atoms |
18
|
| Chiral atoms |
0
|
| H-bond acceptor |
2
|
| H-bond donor |
2
|
| Acidic atoms |
0
|
| Basic atoms |
0
|
| Aromatic atoms |
6
|
| Heavy atoms |
10
|
| Number of bonds |
18
|
| Single bonds |
11
|
| Rotatable single bonds |
1
|
| Double bonds |
1
|
| Triple bonds |
0
|
| Aromatic bonds |
6
|
|
| Volume (A3) |
139.5
|
| ASA (A2) |
319.2537084
|
| VSA (A2) |
162.8231041
|
| Density |
0.9759856398
|
| Diameter |
6
|
| Dipole (debye) |
0.7027186463
|
| Globularity |
0
|
| Potential energy (kcal/mol) |
23.34628323
|
| angle bend energy |
5.009072057
|
| electrostatic energy |
-5.362449355
|
| non-bond energy |
12.58071512
|
| out-of-plane energy |
0
|
| solvation energy |
-10.73268523
|
| bond stretch-bend energy |
1.643303062
|
| torsion energy |
0.07800006866
|
| Van del Waals energy |
17.94316448
|
|
|
Three-dimensionalizing operation
|
| converted by |
CONCORD standalone
|
| confirmed by |
InChI
|
| judged as |
Completely same chiraliry
|
|
