[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]oxymethyl]phenyl]methyl (E)-3-(3-nitrophenyl)prop-2-enoate
Formula:C26H20N2O8
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]oxymethyl]phenyl]methyl (E)-3-(3-nitrophenyl)prop-2-enoate is a drug-like molecule.
| MolName | [4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]oxymethyl]phenyl]methyl (E)-3-(3-nitrophenyl)prop-2-enoate |
| MolecularFormula | C26H20N2O8 |
| Smiles | [O-][N+](c1cccc(/C=C/C(OCc2ccc(COC(/C=C/c3cccc([N+]([O-])=O)c3)=O)cc2)=O)c1)=O |
| InChI | InChI=1S/C26H20N2O8/c29-25(13-11-19-3-1-5-23(15-19)27(31)32)35-17-21-7-9-22(10-8-21)18-36-26(30)14-12-20-4-2-6-24(16-20)28(33)34/h1-16H,17-18H2 |
| InChIK | ONKQXZKVZLVGQX-UHFFFAOYSA-N |
| TotalMolweight | 488.451 |
| Molweight | 488.451 |
| MonoisotopicMass | 488.121968 |
| CLogP | 3.137 |
| CLogS | -6.204 |
| H Acceptors | 10 |
| TotalSurfaceArea | 376.14 |
| Relative PSA | 0.28426 |
| PolarSurfaceArea | 144.24 |
| Druglikeness | -8.1695 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 12 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| Symmetricatoms | 19 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - [4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]oxymethyl]phenyl]methyl (E)-3-(3-nitrophenyl)prop-2-enoate | 2 - [4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]oxymethyl]phenyl]methyl (E)-3-(3-nitrophenyl)prop-2-enoate
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