 |
3DMET: B00959
|
 |
|
|
|
| |
| Entry |
B00959 |
| Name |
Quinoline |
| Formula |
C9H7N |
| Weight |
129.058 |
| Canonical SMILES |
c1ccc2ncccc2c1 |
| InChI |
1/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H |
| CASRN® |
91-22-5 |
| COMPOUND |
C06413 |
|
| |
|
2D and 3D structures/descriptors
|
|
| |
| 2D Structure |
|
|
| 3D structure (visualized by Jmol) |
|
|
|
| |
|
2D descriptors
|
3D descriptors
|
| Formal charge |
0
|
| Weight |
129.162
|
| LogP(o/w) |
2.108
|
| SlogP |
2.2348
|
| LogS |
-1.97342
|
| SMR |
4.1743
|
| TPSA (A2) |
12.89
|
| Number of rings |
2
|
| Number of atoms |
17
|
| Chiral atoms |
0
|
| H-bond acceptor |
1
|
| H-bond donor |
0
|
| Acidic atoms |
0
|
| Basic atoms |
0
|
| Aromatic atoms |
10
|
| Heavy atoms |
10
|
| Number of bonds |
18
|
| Single bonds |
7
|
| Rotatable single bonds |
0
|
| Double bonds |
0
|
| Triple bonds |
0
|
| Aromatic bonds |
11
|
|
| Volume (A3) |
136.75
|
| ASA (A2) |
309.573
|
| VSA (A2) |
153.524
|
| Density |
0.944512
|
| Diameter |
5
|
| Dipole (debye) |
0
|
| Globularity |
0
|
| Potential energy (kcal/mol) |
32.8775
|
| angle bend energy |
2.75589
|
| electrostatic energy |
2.66541
|
| non-bond energy |
27.2229
|
| out-of-plane energy |
0
|
| solvation energy |
-6.97178
|
| bond stretch-bend energy |
0.64889
|
| torsion energy |
6.57252e-14
|
| Van del Waals energy |
24.5575
|
|
|
Three-dimensionalizing operation
|
| converted by |
CONCORD standalone
|
| confirmed by |
InChI
|
| status |
Completely same chiraliry
|
|