 |
3DMET: B01108
|
 |
|
|
|
| |
| Entry |
B01108 |
| Name |
2-Hydroxy-6-oxo-(2'-aminophenyl)-hexa-2,4-dienoate |
| Formula |
C12H11NO4 |
| Weight |
233.0688 |
| Canonical SMILES |
Nc1ccccc1C(=O)/C=C\C=C(\O)/C(=O)O |
| InChI |
1/C12H11NO4/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-7,15H,13H2,(H,16,17)/b6-3-,11-7+ |
|
| |
|
2D and 3D structures/descriptors
|
|
| |
|
|
| 3D structure (visualized by Jmol) |
|
|
|
| |
|
2D descriptors
|
3D descriptors
|
| Formal charge |
0
|
| Weight |
233.2229945
|
| LogP(o/w) |
1.523
|
| SlogP |
1.5342
|
| LogS |
-2.09223
|
| SMR |
6.26725
|
| TPSA (A2) |
100.62
|
| Number of rings |
1
|
| Number of atoms |
28
|
| Chiral atoms |
0
|
| H-bond acceptor |
4
|
| H-bond donor |
5
|
| Acidic atoms |
0
|
| Basic atoms |
0
|
| Aromatic atoms |
6
|
| Heavy atoms |
17
|
| Number of bonds |
28
|
| Single bonds |
18
|
| Rotatable single bonds |
4
|
| Double bonds |
4
|
| Triple bonds |
0
|
| Aromatic bonds |
6
|
|
| Volume (A3) |
215
|
| ASA (A2) |
446.5863436
|
| VSA (A2) |
247.8529472
|
| Density |
1.084758115
|
| Diameter |
10
|
| Dipole (debye) |
0.7448057201
|
| Globularity |
0.02382536733
|
| Potential energy (kcal/mol) |
109.5773678
|
| angle bend energy |
15.05539703
|
| electrostatic energy |
-5.123706447
|
| non-bond energy |
27.10308071
|
| out-of-plane energy |
37.92585907
|
| solvation energy |
-30.95133445
|
| bond stretch-bend energy |
1.731725058
|
| torsion energy |
19.13042638
|
| Van del Waals energy |
32.22678716
|
|
|
Three-dimensionalizing operation
|
| converted by |
CONCORD standalone
|
| confirmed by |
InChI
|
| judged as |
Completely same chiraliry
|
|
