(2R,4R)-2,4-dicyano-3-(2,6-dichlorophenyl)pentanedioic acid
Formula:C13H8N2O4Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(2R,4R)-2,4-dicyano-3-(2,6-dichlorophenyl)pentanedioic acid is a drug-like molecule.
| MolName | (2R,4R)-2,4-dicyano-3-(2,6-dichlorophenyl)pentanedioic acid |
| MolecularFormula | C13H8N2O4Cl2 |
| Smiles | N#C[C@@H](C([C@@H](C(O)=O)C#N)c(c(Cl)ccc1)c1Cl)C(O)=O |
| InChI | InChI=1S/C13H8Cl2N2O4/c14-8-2-1-3-9(15)11(8)10(6(4-16)12(18)19)7(5-17)13(20)21/h1-3,6-7,10H,(H,18,19)(H,20,21)/t6-,7-/m0/s1 |
| InChIK | YPZJRLVFKBMTMP-BQBZGAKWSA-N |
| TotalMolweight | 327.123 |
| Molweight | 327.123 |
| MonoisotopicMass | 325.986112 |
| CLogP | 1.3426 |
| CLogS | -4.065 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 233.22 |
| Relative PSA | 0.34045 |
| PolarSurfaceArea | 122.18 |
| Druglikeness | -4.5496 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.38095 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 2 |
| Rotatable Bond | 5 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 5 |
| Symmetricatoms | 9 |
| AcidicOxygens | 2 |
| StereoCon | this enantiomer |
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1 - (2R,4R)-2,4-dicyano-3-(2,6-dichlorophenyl)pentanedioic acid | 2 - (2R,4R)-2,4-dicyano-3-(2,6-dichlorophenyl)pentanedioic acid
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