 |
3DMET: B00073
|
 |
|
|
|
| |
| Entry |
B00073 |
| Name |
Nicotinate; Nicotinic acid; Niacin; 3-Pyridinecarboxylic acid |
| Formula |
C6H5NO2 |
| Weight |
123.032 |
| Canonical SMILES |
[OH-]C(=O)c1cccnc1 |
| InChI |
1/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4,8H/q-1 |
| CASRN® |
59-67-6 |
| COMPOUND |
C00253 |
|
| |
|
2D and 3D structures/descriptors
|
|
| |
| 2D Structure |
|
|
| 3D structure (visualized by Jmol) |
|
|
|
| |
|
2D descriptors
|
3D descriptors
|
| Formal charge |
-1
|
| Weight |
122.103
|
| LogP(o/w) |
0.471
|
| SlogP |
-0.5549
|
| LogS |
-0.35659
|
| SMR |
2.85675
|
| TPSA (A2) |
53.02
|
| Number of rings |
1
|
| Number of atoms |
13
|
| Chiral atoms |
0
|
| H-bond acceptor |
1
|
| H-bond donor |
0
|
| Acidic atoms |
2
|
| Basic atoms |
0
|
| Aromatic atoms |
6
|
| Heavy atoms |
9
|
| Number of bonds |
13
|
| Single bonds |
6
|
| Rotatable single bonds |
1
|
| Double bonds |
1
|
| Triple bonds |
0
|
| Aromatic bonds |
6
|
|
| Volume (A3) |
115.625
|
| ASA (A2) |
280.006
|
| VSA (A2) |
137.134
|
| Density |
1.06474
|
| Diameter |
5
|
| Dipole (debye) |
0
|
| Globularity |
0
|
| Potential energy (kcal/mol) |
-13.2119
|
| angle bend energy |
6.58605
|
| electrostatic energy |
-42.1442
|
| non-bond energy |
-26.6265
|
| out-of-plane energy |
0
|
| solvation energy |
-113.856
|
| bond stretch-bend energy |
-0.336522
|
| torsion energy |
-3.86358e-14
|
| Van del Waals energy |
15.5177
|
|
|
Three-dimensionalizing operation
|
| converted by |
CONCORD standalone
|
| confirmed by |
InChI
|
| status |
Completely same chiraliry
|
|