2-chloro-N-[3-[(E)-2-cyano-3-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-oxoprop-1-enyl]phenyl]benzamide
Formula:C25H17N4O6Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-chloro-N-[3-[(E)-2-cyano-3-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-oxoprop-1-enyl]phenyl]benzamide is not a drug-like molecule.
| MolName | 2-chloro-N-[3-[(E)-2-cyano-3-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-oxoprop-1-enyl]phenyl]benzamide |
| MolecularFormula | C25H17N4O6Cl |
| Smiles | N#C/C(/C(Nc(cc1OCCOc1c1)c1[N+]([O-])=O)=O)=C\c1cccc(NC(c(cccc2)c2Cl)=O)c1 |
| InChI | InChI=1S/C25H17ClN4O6/c26-19-7-2-1-6-18(19)25(32)28-17-5-3-4-15(11-17)10-16(14-27)24(31)29-20-12-22-23(36-9-8-35-22)13-21(20)30(33)34/h1-7,10-13H,8-9H2,(H,28,32)(H,29,31) |
| InChIK | ICNDCSRJNWNGLT-UHFFFAOYSA-N |
| TotalMolweight | 504.885 |
| Molweight | 504.885 |
| MonoisotopicMass | 504.083663 |
| CLogP | 3.799 |
| CLogS | -6.66 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 370.73 |
| Relative PSA | 0.30475 |
| PolarSurfaceArea | 146.27 |
| Druglikeness | -13.825 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.52778 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-chloro-N-[3-[(E)-2-cyano-3-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-oxoprop-1-enyl]phenyl]benzamide | 2 - 2-chloro-N-[3-[(E)-2-cyano-3-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-oxoprop-1-enyl]phenyl]benzamide
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