 |
3DMET: B04715
|
 |
|
|
|
| |
| Entry |
B04715 |
| Name |
4-Hydroxyphenyl acetate |
| Formula |
C8H8O3 |
| Weight |
152.047 |
| Canonical SMILES |
C[C@@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]2CCC1=O |
| InChI |
1/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1 |
| CASRN® |
3233-32-7 |
| COMPOUND |
C13636 |
|
| |
|
2D and 3D structures/descriptors
|
|
| |
| 2D Structure |
|
|
| 3D structure (visualized by Jmol) |
|
|
|
| |
|
2D descriptors
|
3D descriptors
|
| Formal charge |
0
|
| Weight |
288.431
|
| LogP(o/w) |
3.043
|
| SlogP |
4.1673
|
| LogS |
-4.4408
|
| SMR |
8.1741
|
| TPSA (A2) |
34.14
|
| Number of rings |
4
|
| Number of atoms |
49
|
| Chiral atoms |
6
|
| H-bond acceptor |
2
|
| H-bond donor |
0
|
| Acidic atoms |
0
|
| Basic atoms |
0
|
| Aromatic atoms |
0
|
| Heavy atoms |
21
|
| Number of bonds |
52
|
| Single bonds |
50
|
| Rotatable single bonds |
0
|
| Double bonds |
2
|
| Triple bonds |
0
|
| Aromatic bonds |
0
|
|
| Volume (A3) |
305.5
|
| ASA (A2) |
495.637
|
| VSA (A2) |
319.024
|
| Density |
0.944128
|
| Diameter |
10
|
| Dipole (debye) |
0
|
| Globularity |
0.143961
|
| Potential energy (kcal/mol) |
70.5497
|
| angle bend energy |
17.5264
|
| electrostatic energy |
0.810036
|
| non-bond energy |
30.4086
|
| out-of-plane energy |
0.0434261
|
| solvation energy |
-15.918
|
| bond stretch-bend energy |
0.321471
|
| torsion energy |
8.31643
|
| Van del Waals energy |
29.5986
|
|
|
Three-dimensionalizing operation
|
| converted by |
CONCORD standalone
|
| confirmed by |
InChI
|
| status |
Completely same chiraliry
|
|