 |
3DMET: B00313
|
 |
|
|
|
| |
| Entry |
B00313 |
| Name |
o-Cresol; 2-Hydroxytoluene; o-Methylphenol |
| Formula |
C7H8O |
| Weight |
108.058 |
| Canonical SMILES |
Cc1ccccc1O |
| InChI |
1/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3 |
| CASRN® |
95-48-7 |
| COMPOUND |
C01542 |
|
| |
|
2D and 3D structures/descriptors
|
|
| |
| 2D Structure |
|
|
| 3D structure (visualized by Jmol) |
|
|
|
| |
|
2D descriptors
|
3D descriptors
|
| Formal charge |
0
|
| Weight |
108.14
|
| LogP(o/w) |
1.894
|
| SlogP |
1.70062
|
| LogS |
-1.1834
|
| SMR |
3.28438
|
| TPSA (A2) |
20.23
|
| Number of rings |
1
|
| Number of atoms |
16
|
| Chiral atoms |
0
|
| H-bond acceptor |
1
|
| H-bond donor |
1
|
| Acidic atoms |
0
|
| Basic atoms |
0
|
| Aromatic atoms |
6
|
| Heavy atoms |
8
|
| Number of bonds |
16
|
| Single bonds |
10
|
| Rotatable single bonds |
0
|
| Double bonds |
0
|
| Triple bonds |
0
|
| Aromatic bonds |
6
|
|
| Volume (A3) |
118.125
|
| ASA (A2) |
286.911
|
| VSA (A2) |
141.057
|
| Density |
0.915471
|
| Diameter |
4
|
| Dipole (debye) |
0
|
| Globularity |
0.0303513
|
| Potential energy (kcal/mol) |
18.2444
|
| angle bend energy |
1.97556
|
| electrostatic energy |
-2.16143
|
| non-bond energy |
13.0848
|
| out-of-plane energy |
1.50499e-05
|
| solvation energy |
-7.79607
|
| bond stretch-bend energy |
0.518519
|
| torsion energy |
-0.0747453
|
| Van del Waals energy |
15.2463
|
|
|
Three-dimensionalizing operation
|
| converted by |
CONCORD standalone
|
| confirmed by |
InChI
|
| status |
Completely same chiraliry
|
|