 |
3DMET: B00279 |
 |
|
Universal description |
|---|
| Entry | B00279 |
|---|---|
| Name | Iodine; I2 |
| Formula | I2 |
| Weight | 253.809 |
| Canonical SMILES | II |
| InChI | 1/I2/c1-2 |
| CASRN® | 7553-56-2 |
| COMPOUND | C01382 |
|
2D and 3D structures/descriptors |
|---|
| 2D Structure |
|---|
 |
| 3D structure (visualized by Jmol) |
|---|
2D descriptors
3D descriptors
| Formal charge | 0 |
|---|---|
| Weight | 253.808 |
| LogP(o/w) | 2.992 |
| SlogP | 1.7714 |
| LogS | -3.319 |
| SMR | 2.804 |
| TPSA (A2) | 0 |
| Number of rings | 0 |
| Number of atoms | 2 |
| Chiral atoms | 0 |
| H-bond acceptor | 0 |
| H-bond donor | 0 |
| Acidic atoms | 0 |
| Basic atoms | 0 |
| Aromatic atoms | 0 |
| Heavy atoms | 2 |
| Number of bonds | 1 |
| Single bonds | 1 |
| Rotatable single bonds | 0 |
| Double bonds | 0 |
| Triple bonds | 0 |
| Aromatic bonds | 0 |
| Volume (A3) | 75.125 |
|---|---|
| ASA (A2) | 217.417 |
| VSA (A2) | 93.9953 |
| Density | 3.37848 |
| Diameter | 1 |
| Dipole (debye) | 0 |
| Globularity | 0 |
| Potential energy (kcal/mol) | 6.70238e-13 |
| angle bend energy | 0 |
| electrostatic energy | 0 |
| non-bond energy | 0 |
| out-of-plane energy | 0 |
| solvation energy | 0.905925 |
| bond stretch-bend energy | 0 |
| torsion energy | 0 |
| Van del Waals energy | 0 |
Three-dimensionalizing operation
| converted by | CONCORD standalone |
|---|---|
| confirmed by | InChI |
| status | Completely same chiraliry |