[4-[(E)-2-cyano-3-(4-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-bromobenzoate
Formula:C23H14N3O5Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(E)-2-cyano-3-(4-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-bromobenzoate is a drug-like molecule.
| MolName | [4-[(E)-2-cyano-3-(4-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-bromobenzoate |
| MolecularFormula | C23H14N3O5Br |
| Smiles | N#C/C(/C(Nc(cc1)ccc1[N+]([O-])=O)=O)=C\c(cc1)ccc1OC(c(cc1)ccc1Br)=O |
| InChI | InChI=1S/C23H14BrN3O5/c24-18-5-3-16(4-6-18)23(29)32-21-11-1-15(2-12-21)13-17(14-25)22(28)26-19-7-9-20(10-8-19)27(30)31/h1-13H,(H,26,28) |
| InChIK | HMRCBGAUMUYYJA-UHFFFAOYSA-N |
| TotalMolweight | 492.284 |
| Molweight | 492.284 |
| MonoisotopicMass | 491.011683 |
| CLogP | 4.2224 |
| CLogS | -6.534 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 338.46 |
| Relative PSA | 0.2704 |
| PolarSurfaceArea | 125.01 |
| Druglikeness | -8.6514 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.65625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 6 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - [4-[(E)-2-cyano-3-(4-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-bromobenzoate | 2 - [4-[(E)-2-cyano-3-(4-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-bromobenzoate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off