4-[(Z)-1-chloro-2-[3-[(Z)-2-chloro-2-(4-cyano-2-nitrophenyl)ethenyl]phenyl]ethenyl]-3-nitrobenzonitrile
Formula:C24H12N4O4Cl2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-1-chloro-2-[3-[(Z)-2-chloro-2-(4-cyano-2-nitrophenyl)ethenyl]phenyl]ethenyl]-3-nitrobenzonitrile is a drug-like molecule.
| MolName | 4-[(Z)-1-chloro-2-[3-[(Z)-2-chloro-2-(4-cyano-2-nitrophenyl)ethenyl]phenyl]ethenyl]-3-nitrobenzonitrile |
| MolecularFormula | C24H12N4O4Cl2 |
| Smiles | N#Cc(cc1)cc([N+]([O-])=O)c1/C(/Cl)=C/c1cccc(/C=C(/c(ccc(C#N)c2)c2[N+]([O-])=O)\Cl)c1 |
| InChI | InChI=1S/C24H12Cl2N4O4/c25-21(19-6-4-17(13-27)11-23(19)29(31)32)9-15-2-1-3-16(8-15)10-22(26)20-7-5-18(14-28)12-24(20)30(33)34/h1-12H |
| InChIK | WXQHVDCMFLSUSK-UHFFFAOYSA-N |
| TotalMolweight | 491.289 |
| Molweight | 491.289 |
| MonoisotopicMass | 490.02356 |
| CLogP | 4.459 |
| CLogS | -6.652 |
| H Acceptors | 8 |
| TotalSurfaceArea | 363.8 |
| Relative PSA | 0.24178 |
| PolarSurfaceArea | 139.22 |
| Druglikeness | -10.18 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | allyl/benzyl chloride; aromatic nitro |
| Shape Index | 0.55882 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 16 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 4-[(Z)-1-chloro-2-[3-[(Z)-2-chloro-2-(4-cyano-2-nitrophenyl)ethenyl]phenyl]ethenyl]-3-nitrobenzonitrile | 2 - 4-[(Z)-1-chloro-2-[3-[(Z)-2-chloro-2-(4-cyano-2-nitrophenyl)ethenyl]phenyl]ethenyl]-3-nitrobenzonitrile
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