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3DMET: B00984
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| Entry |
B00984 |
| Name |
2-Hydroxy-6-oxo-6-(4'-chlorophenyl)-hexa-2,4-dienoate |
| Formula |
C12H9ClO4 |
| Weight |
252.0189 |
| Canonical SMILES |
OC(=O)/C(=C/C=C\C(=O)c1ccc(Cl)cc1)/O |
| InChI |
1/C12H9ClO4/c13-9-6-4-8(5-7-9)10(14)2-1-3-11(15)12(16)17/h1-7,15H,(H,16,17)/b2-1-,11-3- |
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2D and 3D structures/descriptors
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| 3D structure (visualized by Jmol) |
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2D descriptors
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3D descriptors
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| Formal charge |
0
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| Weight |
252.6529937
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| LogP(o/w) |
2.789
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| SlogP |
2.6054
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| LogS |
-3.10564
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| SMR |
6.32701
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| TPSA (A2) |
74.6
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| Number of rings |
1
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| Number of atoms |
26
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| Chiral atoms |
0
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| H-bond acceptor |
4
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| H-bond donor |
4
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| Acidic atoms |
0
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| Basic atoms |
0
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| Aromatic atoms |
6
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| Heavy atoms |
17
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| Number of bonds |
26
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| Single bonds |
16
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| Rotatable single bonds |
4
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| Double bonds |
4
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| Triple bonds |
0
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| Aromatic bonds |
6
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| Volume (A3) |
219.75
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| ASA (A2) |
464.227917
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| VSA (A2) |
256.7433627
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| Density |
1.14972921
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| Diameter |
11
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| Dipole (debye) |
0.9586726287
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| Globularity |
0.03714740218
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| Potential energy (kcal/mol) |
52.05597052
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| angle bend energy |
11.73122282
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| electrostatic energy |
-0.703228224
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| non-bond energy |
27.20545653
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| out-of-plane energy |
0.00243295442
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| solvation energy |
-17.47464682
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| bond stretch-bend energy |
1.610144076
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| torsion energy |
6.572950746
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| Van del Waals energy |
27.90868475
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Three-dimensionalizing operation
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| converted by |
CONCORD standalone
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| confirmed by |
InChI
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| judged as |
Completely same chiraliry
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