N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-nitroaniline
Formula:C15H12N3O2Br
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-nitroaniline is a drug-like molecule.
| MolName | N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-nitroaniline |
| MolecularFormula | C15H12N3O2Br |
| Smiles | [O-][N+](c1cccc(N/N=C\C(\Br)=C\c2ccccc2)c1)=O |
| InChI | InChI=1S/C15H12BrN3O2/c16-13(9-12-5-2-1-3-6-12)11-17-18-14-7-4-8-15(10-14)19(20)21/h1-11,18H |
| InChIK | ZCNXNXSNFCTKCZ-UHFFFAOYSA-N |
| TotalMolweight | 346.183 |
| Molweight | 346.183 |
| MonoisotopicMass | 345.011288 |
| CLogP | 4.5302 |
| CLogS | -4.734 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 236.25 |
| Relative PSA | 0.22599 |
| PolarSurfaceArea | 70.21 |
| Druglikeness | -8.1617 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-nitroaniline | 2 - N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-nitroaniline
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off