 |
3DMET: B01000
|
 |
|
|
|
| |
| Entry |
B01000 |
| Name |
3-Chloroallyl aldehyde; trans-3-Chloroallyl aldehyde |
| Formula |
C3H3ClO |
| Weight |
89.9872 |
| Canonical SMILES |
Cl/C=C/C=O |
| InChI |
1/C3H3ClO/c4-2-1-3-5/h1-3H/b2-1+ |
|
| |
|
2D and 3D structures/descriptors
|
|
| |
|
|
| 3D structure (visualized by Jmol) |
|
|
|
| |
|
2D descriptors
|
3D descriptors
|
| Formal charge |
0
|
| Weight |
90.50899775
|
| LogP(o/w) |
0.823
|
| SlogP |
1.0467
|
| LogS |
-0.66094
|
| SMR |
2.1849
|
| TPSA (A2) |
17.07
|
| Number of rings |
0
|
| Number of atoms |
8
|
| Chiral atoms |
0
|
| H-bond acceptor |
1
|
| H-bond donor |
0
|
| Acidic atoms |
0
|
| Basic atoms |
0
|
| Aromatic atoms |
0
|
| Heavy atoms |
5
|
| Number of bonds |
7
|
| Single bonds |
5
|
| Rotatable single bonds |
1
|
| Double bonds |
2
|
| Triple bonds |
0
|
| Aromatic bonds |
0
|
|
| Volume (A3) |
79
|
| ASA (A2) |
235.1300006
|
| VSA (A2) |
105.5594067
|
| Density |
1.145683516
|
| Diameter |
4
|
| Dipole (debye) |
0.6823176623
|
| Globularity |
0
|
| Potential energy (kcal/mol) |
3.186638911
|
| angle bend energy |
3.642729671
|
| electrostatic energy |
-1.914985503
|
| non-bond energy |
-0.2582122577
|
| out-of-plane energy |
0
|
| solvation energy |
-8.380934008
|
| bond stretch-bend energy |
0.3405649839
|
| torsion energy |
-0.8839998839
|
| Van del Waals energy |
1.656773245
|
|
|
Three-dimensionalizing operation
|
| converted by |
CONCORD standalone
|
| confirmed by |
InChI
|
| judged as |
Completely same chiraliry
|
|
