(2-cyanophenyl)methyl 2-chloro-5-[5-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]furan-2-yl]benzoate
Formula:C25H15N4O7Cl
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
(2-cyanophenyl)methyl 2-chloro-5-[5-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]furan-2-yl]benzoate is not a drug-like molecule.
| MolName | (2-cyanophenyl)methyl 2-chloro-5-[5-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]furan-2-yl]benzoate |
| MolecularFormula | C25H15N4O7Cl |
| Smiles | N#Cc1c(COC(c(cc(cc2)-c3ccc(/C=C/C(NC(NC4=O)=O)=C4[N+]([O-])=O)o3)c2Cl)=O)cccc1 |
| InChI | InChI=1S/C25H15ClN4O7/c26-19-8-5-14(11-18(19)24(32)36-13-16-4-2-1-3-15(16)12-27)21-10-7-17(37-21)6-9-20-22(30(34)35)23(31)29-25(33)28-20/h1-11H,13H2,(H2,28,29,31,33) |
| InChIK | CJXMADLKNUKSFW-UHFFFAOYSA-N |
| TotalMolweight | 518.868 |
| Molweight | 518.868 |
| MonoisotopicMass | 518.062928 |
| CLogP | 3.0076 |
| CLogS | -7.839 |
| H Acceptors | 11 |
| H Donors | 2 |
| TotalSurfaceArea | 379.12 |
| Relative PSA | 0.34324 |
| PolarSurfaceArea | 167.25 |
| Druglikeness | -5.8823 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51351 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (2-cyanophenyl)methyl 2-chloro-5-[5-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]furan-2-yl]benzoate | 2 - (2-cyanophenyl)methyl 2-chloro-5-[5-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]furan-2-yl]benzoate
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