[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl] 3-nitrobenzoate
Formula:C22H14N2O7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl] 3-nitrobenzoate is a drug-like molecule.
| MolName | [4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl] 3-nitrobenzoate |
| MolecularFormula | C22H14N2O7 |
| Smiles | [O-][N+](c1cccc(/C=C/C(c(cc2)ccc2OC(c2cccc([N+]([O-])=O)c2)=O)=O)c1)=O |
| InChI | InChI=1S/C22H14N2O7/c25-21(12-7-15-3-1-5-18(13-15)23(27)28)16-8-10-20(11-9-16)31-22(26)17-4-2-6-19(14-17)24(29)30/h1-14H |
| InChIK | IKKGUQJUXGUQIP-UHFFFAOYSA-N |
| TotalMolweight | 418.36 |
| Molweight | 418.36 |
| MonoisotopicMass | 418.080103 |
| CLogP | 2.8911 |
| CLogS | -6.23 |
| H Acceptors | 9 |
| TotalSurfaceArea | 312.12 |
| Relative PSA | 0.31052 |
| PolarSurfaceArea | 135.01 |
| Druglikeness | -4.9484 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.6129 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - [4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl] 3-nitrobenzoate | 2 - [4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl] 3-nitrobenzoate
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