(E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]prop-2-enoyl chloride
Formula:C13H7NO4Cl2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]prop-2-enoyl chloride is a drug-like molecule.
| MolName | (E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]prop-2-enoyl chloride |
| MolecularFormula | C13H7NO4Cl2 |
| Smiles | [O-][N+](c(cc(cc1)-c2ccc(/C=C/C(Cl)=O)o2)c1Cl)=O |
| InChI | InChI=1S/C13H7Cl2NO4/c14-10-4-1-8(7-11(10)16(18)19)12-5-2-9(20-12)3-6-13(15)17/h1-7H |
| InChIK | MGTVDMIYKWKVFZ-UHFFFAOYSA-N |
| TotalMolweight | 312.108 |
| Molweight | 312.108 |
| MonoisotopicMass | 310.975213 |
| CLogP | 2.4791 |
| CLogS | -4.731 |
| H Acceptors | 5 |
| TotalSurfaceArea | 221.47 |
| Relative PSA | 0.25994 |
| PolarSurfaceArea | 76.03 |
| Druglikeness | -12.968 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | acyl-halogenide type; allyl/benzyl chloride; aromatic nitro |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]prop-2-enoyl chloride | 2 - (E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]prop-2-enoyl chloride
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off