(E,2E)-4-(4-bromophenyl)-2-(quinazolin-4-ylhydrazinylidene)but-3-enoate
Formula:C18H12N4O2Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E,2E)-4-(4-bromophenyl)-2-(quinazolin-4-ylhydrazinylidene)but-3-enoate is a drug-like molecule.
| MolName | (E,2E)-4-(4-bromophenyl)-2-(quinazolin-4-ylhydrazinylidene)but-3-enoate |
| MolecularFormula | C18H12N4O2Br |
| Smiles | [O-]C(/C(/C=C/c(cc1)ccc1Br)=N/Nc1ncnc2ccccc12)=O |
| InChI | InChI=1S/C18H13BrN4O2/c19-13-8-5-12(6-9-13)7-10-16(18(24)25)22-23-17-14-3-1-2-4-15(14)20-11-21-17/h1-11H,(H,24,25)(H,20,21,23)/p-1 |
| InChIK | UPBUXCIKIRRPJP-UHFFFAOYSA-M |
| TotalMolweight | 396.223 |
| Molweight | 396.223 |
| MonoisotopicMass | 395.014362 |
| CLogP | 2.8776 |
| CLogS | -4.986 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 269.98 |
| Relative PSA | 0.26754 |
| PolarSurfaceArea | 90.3 |
| Druglikeness | 0.45784 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E,2E)-4-(4-bromophenyl)-2-(quinazolin-4-ylhydrazinylidene)but-3-enoate | 2 - (E,2E)-4-(4-bromophenyl)-2-(quinazolin-4-ylhydrazinylidene)but-3-enoate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off