 |
3DMET: B01015
|
 |
|
|
|
| |
| Entry |
B01015 |
| Name |
2-(4'-Chlorophenyl)-3,3-dichloropropenoate |
| Formula |
C9H5Cl3O2 |
| Weight |
249.9355 |
| Canonical SMILES |
OC(=O)C(=C(Cl)Cl)c1ccc(Cl)cc1 |
| InChI |
1/C9H5Cl3O2/c10-6-3-1-5(2-4-6)7(8(11)12)9(13)14/h1-4H,(H,13,14) |
|
| |
|
2D and 3D structures/descriptors
|
|
| |
|
|
| 3D structure (visualized by Jmol) |
|
|
|
| |
|
2D descriptors
|
3D descriptors
|
| Formal charge |
0
|
| Weight |
251.4959937
|
| LogP(o/w) |
4.02236
|
| SlogP |
3.6797
|
| LogS |
-4.25605
|
| SMR |
5.85058
|
| TPSA (A2) |
37.3
|
| Number of rings |
1
|
| Number of atoms |
19
|
| Chiral atoms |
0
|
| H-bond acceptor |
2
|
| H-bond donor |
2
|
| Acidic atoms |
0
|
| Basic atoms |
0
|
| Aromatic atoms |
6
|
| Heavy atoms |
14
|
| Number of bonds |
19
|
| Single bonds |
11
|
| Rotatable single bonds |
2
|
| Double bonds |
2
|
| Triple bonds |
0
|
| Aromatic bonds |
6
|
|
| Volume (A3) |
193.375
|
| ASA (A2) |
401.3204097
|
| VSA (A2) |
222.8335228
|
| Density |
1.300561054
|
| Diameter |
7
|
| Dipole (debye) |
0.4833607487
|
| Globularity |
0.2120732129
|
| Potential energy (kcal/mol) |
32.09609829
|
| angle bend energy |
6.988156607
|
| electrostatic energy |
-14.81708988
|
| non-bond energy |
11.92974127
|
| out-of-plane energy |
0.0001010279224
|
| solvation energy |
-10.240827
|
| bond stretch-bend energy |
0.1485726673
|
| torsion energy |
8.984157551
|
| Van del Waals energy |
26.74683115
|
|
|
Three-dimensionalizing operation
|
| converted by |
CONCORD standalone
|
| confirmed by |
InChI
|
| judged as |
Completely same chiraliry
|
|
