2-[2-[(E)-2-nitroethenyl]phenyl]ethyl 4-chlorobenzoate
Formula:C17H14NO4Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[2-[(E)-2-nitroethenyl]phenyl]ethyl 4-chlorobenzoate is a drug-like molecule.
| MolName | 2-[2-[(E)-2-nitroethenyl]phenyl]ethyl 4-chlorobenzoate |
| MolecularFormula | C17H14NO4Cl |
| Smiles | [O-][N+](/C=C/c1c(CCOC(c(cc2)ccc2Cl)=O)cccc1)=O |
| InChI | InChI=1S/C17H14ClNO4/c18-16-7-5-15(6-8-16)17(20)23-12-10-14-4-2-1-3-13(14)9-11-19(21)22/h1-9,11H,10,12H2 |
| InChIK | DLVRZKNJBLXOCM-UHFFFAOYSA-N |
| TotalMolweight | 331.754 |
| Molweight | 331.754 |
| MonoisotopicMass | 331.061136 |
| CLogP | 3.137 |
| CLogS | -4.938 |
| H Acceptors | 5 |
| TotalSurfaceArea | 253.88 |
| Relative PSA | 0.21057 |
| PolarSurfaceArea | 72.12 |
| Druglikeness | -6.2435 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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